11,11-dimethyl-15-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;N-[4-(11,11-dimethyl-15-phenyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,22,25-dodecaen-26-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine;11,11-dimethyl-15-(3-phenylphenyl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;11,11-dimethyl-15-(4-phenylquinazolin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene

C189H129N9O4S — CID 162108825

IUPAC11,11-dimethyl-15-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;N-[4-(11,11-dimethyl-15-phenyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,22,25-dodecaen-26-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine;11,11-dimethyl-15-(3-phenylphenyl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;11,11-dimethyl-15-(4-phenylquinazolin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene
SMILESCC1(C)c2ccccc2-c2cc3c4cc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6cccc7c6-c6ccccc6C7(C)C)cc5)c5oc6ccccc6c5c4n(-c4ccccc4)c3cc21.CC1(C)c2ccccc2-c2cc3c4ccc5oc6ccccc6c5c4n(-c4cccc(-c5ccccc5)c4)c3cc21.CC1(C)c2ccccc2-c2cc3c4ccc5oc6ccccc6c5c4n(-c4nc(-c5ccccc5)c5c(n4)sc4ccccc45)c3cc21.CC1(C)c2ccccc2-c2cc3c4ccc5oc6ccccc6c5c4n(-c4nc(-c5ccccc5)c5ccccc5n4)c3cc21
InChIInChI=1S/C66H48N2O.C43H27N3OS.C41H27N3O.C39H27NO/c1-65(2)55-26-15-12-23-48(55)61-56(65)27-17-28-58(61)67(45-34-30-42(31-35-45)41-18-7-5-8-19-41)46-36-32-43(33-37-46)50-38-53-52-39-51-47-22-11-14-25-54(47)66(3,4)57(51)40-59(52)68(44-20-9-6-10-21-44)63(53)62-49-24-13-16-29-60(49)69-64(50)62;1-43(2)31-17-9-6-14-25(31)29-22-30-26-20-21-35-37(27-15-7-10-18-34(27)47-35)40(26)46(33(30)23-32(29)43)42-44-39(24-12-4-3-5-13-24)38-28-16-8-11-19-36(28)48-41(38)45-42;1-41(2)31-17-9-6-14-25(31)29-22-30-26-20-21-36-37(28-16-8-11-19-35(28)45-36)39(26)44(34(30)23-32(29)41)40-42-33-18-10-7-15-27(33)38(43-40)24-12-4-3-5-13-24;1-39(2)32-17-8-6-15-27(32)30-22-31-28-19-20-36-37(29-16-7-9-18-35(29)41-36)38(28)40(34(31)23-33(30)39)26-14-10-13-25(21-26)24-11-4-3-5-12-24/h5-40H,1-4H3;3-23H,1-2H3;3-23H,1-2H3;3-23H,1-2H3
InChIKeyZFWKLJJTZSZJEQ-UHFFFAOYSA-N
MW2622.24 g/mol
LogP51.17
Rot. Bonds12

About 11,11-dimethyl-15-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;N-[4-(11,11-dimethyl-15-phenyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,22,25-dodecaen-26-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine;11,11-dimethyl-15-(3-phenylphenyl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;11,11-dimethyl-15-(4-phenylquinazolin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene

11,11-dimethyl-15-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;N-[4-(11,11-dimethyl-15-phenyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,22,25-dodecaen-26-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine;11,11-dimethyl-15-(3-phenylphenyl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;11,11-dimethyl-15-(4-phenylquinazolin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene (PubChem CID 162108825) has the molecular formula C189H129N9O4S and a molecular weight of 2622.24 g/mol. Its IUPAC name is 11,11-dimethyl-15-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;N-[4-(11,11-dimethyl-15-phenyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,22,25-dodecaen-26-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine;11,11-dimethyl-15-(3-phenylphenyl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;11,11-dimethyl-15-(4-phenylquinazolin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene.

Molecular Properties

Compound Name11,11-dimethyl-15-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;N-[4-(11,11-dimethyl-15-phenyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,22,25-dodecaen-26-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine;11,11-dimethyl-15-(3-phenylphenyl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;11,11-dimethyl-15-(4-phenylquinazolin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene
PubChem CID162108825
Molecular FormulaC189H129N9O4S
Molecular Weight2622.24 g/mol
Exact Mass2619.99
IUPAC Name11,11-dimethyl-15-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;N-[4-(11,11-dimethyl-15-phenyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,22,25-dodecaen-26-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine;11,11-dimethyl-15-(3-phenylphenyl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;11,11-dimethyl-15-(4-phenylquinazolin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene
SMILESCC1(C)c2ccccc2-c2cc3c4cc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6cccc7c6-c6ccccc6C7(C)C)cc5)c5oc6ccccc6c5c4n(-c4ccccc4)c3cc21.CC1(C)c2ccccc2-c2cc3c4ccc5oc6ccccc6c5c4n(-c4cccc(-c5ccccc5)c4)c3cc21.CC1(C)c2ccccc2-c2cc3c4ccc5oc6ccccc6c5c4n(-c4nc(-c5ccccc5)c5c(n4)sc4ccccc45)c3cc21.CC1(C)c2ccccc2-c2cc3c4ccc5oc6ccccc6c5c4n(-c4nc(-c5ccccc5)c5ccccc5n4)c3cc21
InChIInChI=1S/C66H48N2O.C43H27N3OS.C41H27N3O.C39H27NO/c1-65(2)55-26-15-12-23-48(55)61-56(65)27-17-28-58(61)67(45-34-30-42(31-35-45)41-18-7-5-8-19-41)46-36-32-43(33-37-46)50-38-53-52-39-51-47-22-11-14-25-54(47)66(3,4)57(51)40-59(52)68(44-20-9-6-10-21-44)63(53)62-49-24-13-16-29-60(49)69-64(50)62;1-43(2)31-17-9-6-14-25(31)29-22-30-26-20-21-35-37(27-15-7-10-18-34(27)47-35)40(26)46(33(30)23-32(29)43)42-44-39(24-12-4-3-5-13-24)38-28-16-8-11-19-36(28)48-41(38)45-42;1-41(2)31-17-9-6-14-25(31)29-22-30-26-20-21-36-37(28-16-8-11-19-35(28)45-36)39(26)44(34(30)23-32(29)41)40-42-33-18-10-7-15-27(33)38(43-40)24-12-4-3-5-13-24;1-39(2)32-17-8-6-15-27(32)30-22-31-28-19-20-36-37(29-16-7-9-18-35(29)41-36)38(28)40(34(31)23-33(30)39)26-14-10-13-25(21-26)24-11-4-3-5-12-24/h5-40H,1-4H3;3-23H,1-2H3;3-23H,1-2H3;3-23H,1-2H3
InChIKeyZFWKLJJTZSZJEQ-UHFFFAOYSA-N
XLogP51.17
TPSA127.08 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002622.24
LogP ≤ 551.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 11,11-dimethyl-15-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;N-[4-(11,11-dimethyl-15-phenyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,22,25-dodecaen-26-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine;11,11-dimethyl-15-(3-phenylphenyl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;11,11-dimethyl-15-(4-phenylquinazolin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene with MolForge

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Related Compounds

3-N-(9,9-dimethylfluoren-4-yl)-1-N,1-N-diphenyl-5-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)-3-N-(4-phenylphenyl)benzene-1,3-diamine
CID 134275240
15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene
CID 142415987
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130333603
4-[3-[3-[9-(4-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-4-yl)anilino)dibenzofuran-2-yl]carbazol-9-yl]phenyl]-N-(9,9-dimethylfluoren-4-yl)-8-(9-phenylcarbazol-1-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 155120194
N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-15-phenyl-N-(4-phenylphenyl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18(23),19,21,26-dodecaen-21-amine
CID 163659315
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)phenyl]dibenzothiophen-1-amine
CID 126702856
11-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-b]quinoline;11-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline;11-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline;11-[3-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline;11-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline
CID 159571374
7,7-dimethyl-5-phenyl-2-[9-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]indeno[2,1-b]carbazole
CID 134594832
N-(3-dibenzofuran-2-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-1-amine;N-(2-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-1-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-1-amine;N-(9,9-dimethylfluoren-4-yl)-9,9-dimethyl-N-[2-(9-phenylcarbazol-1-yl)phenyl]fluoren-1-amine;N-(9,9-dimethylfluoren-4-yl)-9,9-dimethyl-N-[3-(9-phenylcarbazol-3-yl)phenyl]fluoren-1-amine
CID 160602318
N,N-bis(9,9-dimethylfluoren-4-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-N-(4-phenylphenyl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine
CID 158996403
12-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[1,2-a]carbazole;12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[1,2-a]carbazole;7,7-dimethyl-12-(3-phenylquinoxalin-2-yl)indeno[1,2-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethyl-2-phenylindeno[1,2-a]carbazole
CID 162130681
7,7-dimethyl-2-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]-5-(4-phenylquinazolin-2-yl)indeno[2,1-b]carbazole;7,7-dimethyl-5-phenyl-2-[8-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]dibenzofuran-1-yl]indeno[2,1-b]carbazole;2-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]dibenzofuran-1-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 158685021

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-15-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;N-[4-(11,11-dimethyl-15-phenyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,22,25-dodecaen-26-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine;11,11-dimethyl-15-(3-phenylphenyl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;11,11-dimethyl-15-(4-phenylquinazolin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene?
The IUPAC name of 11,11-dimethyl-15-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;N-[4-(11,11-dimethyl-15-phenyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,22,25-dodecaen-26-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine;11,11-dimethyl-15-(3-phenylphenyl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;11,11-dimethyl-15-(4-phenylquinazolin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene (CID 162108825) is 11,11-dimethyl-15-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;N-[4-(11,11-dimethyl-15-phenyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,22,25-dodecaen-26-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine;11,11-dimethyl-15-(3-phenylphenyl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;11,11-dimethyl-15-(4-phenylquinazolin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene.
What is the SMILES notation for 11,11-dimethyl-15-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;N-[4-(11,11-dimethyl-15-phenyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,22,25-dodecaen-26-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine;11,11-dimethyl-15-(3-phenylphenyl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;11,11-dimethyl-15-(4-phenylquinazolin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene?
The canonical SMILES for 11,11-dimethyl-15-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;N-[4-(11,11-dimethyl-15-phenyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,22,25-dodecaen-26-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine;11,11-dimethyl-15-(3-phenylphenyl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;11,11-dimethyl-15-(4-phenylquinazolin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene is CC1(C)c2ccccc2-c2cc3c4cc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6cccc7c6-c6ccccc6C7(C)C)cc5)c5oc6ccccc6c5c4n(-c4ccccc4)c3cc21.CC1(C)c2ccccc2-c2cc3c4ccc5oc6ccccc6c5c4n(-c4cccc(-c5ccccc5)c4)c3cc21.CC1(C)c2ccccc2-c2cc3c4ccc5oc6ccccc6c5c4n(-c4nc(-c5ccccc5)c5c(n4)sc4ccccc45)c3cc21.CC1(C)c2ccccc2-c2cc3c4ccc5oc6ccccc6c5c4n(-c4nc(-c5ccccc5)c5ccccc5n4)c3cc21.
What is the InChIKey of 11,11-dimethyl-15-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;N-[4-(11,11-dimethyl-15-phenyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,22,25-dodecaen-26-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine;11,11-dimethyl-15-(3-phenylphenyl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;11,11-dimethyl-15-(4-phenylquinazolin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene?
The InChIKey is ZFWKLJJTZSZJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48N2O.C43H27N3OS.C41H27N3O.C39H27NO/c1-65(2)55-26-15-12-23-48(55)61-56(65)27-17-28-58(61)67(45-34-30-42(31-35-45)41-18-7-5-8-19-41)46-36-32-43(33-37-46)50-38-53-52-39-51-47-22-11-14-25-54(47)66(3,4)57(51)40-59(52)68(44-20-9-6-10-21-44)63(53)62-49-24-13-16-29-60(49)69-64(50)62;1-43(2)31-17-9-6-14-25(31)29-22-30-26-20-21-35-37(27-15-7-10-18-34(27)47-35)40(26)46(33(30)23-32(29)43)42-44-39(24-12-4-3-5-13-24)38-28-16-8-11-19-36(28)48-41(38)45-42;1-41(2)31-17-9-6-14-25(31)29-22-30-26-20-21-36-37(28-16-8-11-19-35(28)45-36)39(26)44(34(30)23-32(29)41)40-42-33-18-10-7-15-27(33)38(43-40)24-12-4-3-5-13-24;1-39(2)32-17-8-6-15-27(32)30-22-31-28-19-20-36-37(29-16-7-9-18-35(29)41-36)38(28)40(34(31)23-33(30)39)26-14-10-13-25(21-26)24-11-4-3-5-12-24/h5-40H,1-4H3;3-23H,1-2H3;3-23H,1-2H3;3-23H,1-2H3.
What are the key properties of 11,11-dimethyl-15-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;N-[4-(11,11-dimethyl-15-phenyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,22,25-dodecaen-26-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine;11,11-dimethyl-15-(3-phenylphenyl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;11,11-dimethyl-15-(4-phenylquinazolin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene?
11,11-dimethyl-15-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;N-[4-(11,11-dimethyl-15-phenyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,22,25-dodecaen-26-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine;11,11-dimethyl-15-(3-phenylphenyl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;11,11-dimethyl-15-(4-phenylquinazolin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene has a molecular weight of 2622.24 g/mol, XLogP of 51.17, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-15-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;N-[4-(11,11-dimethyl-15-phenyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(27),2,4(12),5,7,9,13,16,18,20,22,25-dodecaen-26-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine;11,11-dimethyl-15-(3-phenylphenyl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene;11,11-dimethyl-15-(4-phenylquinazolin-2-yl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene is sourced from PubChem (CID 162108825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).