15-[4-(1-benzothiophen-2-yl)phenyl]-18-N-(7-tert-butyldibenzofuran-1-yl)-12-N-(7-tert-butyl-6,7-dihydrodibenzofuran-1-yl)-18-N-(2,3-dihydrothiophen-5-yl)-12-N-(thiolan-2-yl)-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine

C78H63N3O2S5 — CID 147995726

IUPAC15-[4-(1-benzothiophen-2-yl)phenyl]-18-N-(7-tert-butyldibenzofuran-1-yl)-12-N-(7-tert-butyl-6,7-dihydrodibenzofuran-1-yl)-18-N-(2,3-dihydrothiophen-5-yl)-12-N-(thiolan-2-yl)-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine
SMILESCC(C)(C)c1ccc2c(c1)oc1cccc(N(C3=CCCS3)c3cc4c(c5c3sc3ccccc35)c3c5c(sc6ccccc65)c(N(c5cccc6oc7c(c56)C=CC(C(C)(C)C)C7)C5CCCS5)cc3n4-c3ccc(-c4cc5ccccc5s4)cc3)c12
InChIInChI=1S/C78H63N3O2S5/c1-77(2,3)46-31-35-49-61(40-46)82-59-22-13-20-53(69(49)59)80(67-27-15-37-84-67)57-42-55-73(71-51-18-8-11-25-64(51)87-75(57)71)74-56(79(55)48-33-29-44(30-34-48)66-39-45-17-7-10-24-63(45)86-66)43-58(76-72(74)52-19-9-12-26-65(52)88-76)81(68-28-16-38-85-68)54-21-14-23-60-70(54)50-36-32-47(78(4,5)6)41-62(50)83-60/h7-14,17-27,29-36,39-40,42-43,47,68H,15-16,28,37-38,41H2,1-6H3
InChIKeyIVYTYIVKABKIMX-UHFFFAOYSA-N
MW1234.72 g/mol
LogP24.68
Rot. Bonds8

About 15-[4-(1-benzothiophen-2-yl)phenyl]-18-N-(7-tert-butyldibenzofuran-1-yl)-12-N-(7-tert-butyl-6,7-dihydrodibenzofuran-1-yl)-18-N-(2,3-dihydrothiophen-5-yl)-12-N-(thiolan-2-yl)-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine

15-[4-(1-benzothiophen-2-yl)phenyl]-18-N-(7-tert-butyldibenzofuran-1-yl)-12-N-(7-tert-butyl-6,7-dihydrodibenzofuran-1-yl)-18-N-(2,3-dihydrothiophen-5-yl)-12-N-(thiolan-2-yl)-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine (PubChem CID 147995726) has the molecular formula C78H63N3O2S5 and a molecular weight of 1234.72 g/mol. Its IUPAC name is 15-[4-(1-benzothiophen-2-yl)phenyl]-18-N-(7-tert-butyldibenzofuran-1-yl)-12-N-(7-tert-butyl-6,7-dihydrodibenzofuran-1-yl)-18-N-(2,3-dihydrothiophen-5-yl)-12-N-(thiolan-2-yl)-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine.

Molecular Properties

Compound Name15-[4-(1-benzothiophen-2-yl)phenyl]-18-N-(7-tert-butyldibenzofuran-1-yl)-12-N-(7-tert-butyl-6,7-dihydrodibenzofuran-1-yl)-18-N-(2,3-dihydrothiophen-5-yl)-12-N-(thiolan-2-yl)-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine
PubChem CID147995726
Molecular FormulaC78H63N3O2S5
Molecular Weight1234.72 g/mol
Exact Mass1233.35
IUPAC Name15-[4-(1-benzothiophen-2-yl)phenyl]-18-N-(7-tert-butyldibenzofuran-1-yl)-12-N-(7-tert-butyl-6,7-dihydrodibenzofuran-1-yl)-18-N-(2,3-dihydrothiophen-5-yl)-12-N-(thiolan-2-yl)-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine
SMILESCC(C)(C)c1ccc2c(c1)oc1cccc(N(C3=CCCS3)c3cc4c(c5c3sc3ccccc35)c3c5c(sc6ccccc65)c(N(c5cccc6oc7c(c56)C=CC(C(C)(C)C)C7)C5CCCS5)cc3n4-c3ccc(-c4cc5ccccc5s4)cc3)c12
InChIInChI=1S/C78H63N3O2S5/c1-77(2,3)46-31-35-49-61(40-46)82-59-22-13-20-53(69(49)59)80(67-27-15-37-84-67)57-42-55-73(71-51-18-8-11-25-64(51)87-75(57)71)74-56(79(55)48-33-29-44(30-34-48)66-39-45-17-7-10-24-63(45)86-66)43-58(76-72(74)52-19-9-12-26-65(52)88-76)81(68-28-16-38-85-68)54-21-14-23-60-70(54)50-36-32-47(78(4,5)6)41-62(50)83-60/h7-14,17-27,29-36,39-40,42-43,47,68H,15-16,28,37-38,41H2,1-6H3
InChIKeyIVYTYIVKABKIMX-UHFFFAOYSA-N
XLogP24.68
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001234.72
LogP ≤ 524.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 15-[4-(1-benzothiophen-2-yl)phenyl]-18-N-(7-tert-butyldibenzofuran-1-yl)-12-N-(7-tert-butyl-6,7-dihydrodibenzofuran-1-yl)-18-N-(2,3-dihydrothiophen-5-yl)-12-N-(thiolan-2-yl)-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine with MolForge

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Related Compounds

7-N-(7,9-dimethylcarbazol-2-yl)-7-N-(2,4-dimethylphenyl)-2-N,9-dimethyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine;7-N-(7,9-dimethylcarbazol-2-yl)-2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-phenylcarbazole-2,7-diamine;2-N-(2,4-dimethylphenyl)-7-N,9,9-trimethyl-7-N-[4-(trifluoromethyl)phenyl]-2-N-(7,9,9-trimethylfluoren-2-yl)fluorene-2,7-diamine;3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-phenyldibenzofuran-3,7-diamine;3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-phenyldibenzothiophene-3,7-diamine
CID 157716668
7-N-(7,9-dimethylcarbazol-2-yl)-2-N,9-dimethyl-7-N-(4-methylphenyl)-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine;7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine;7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine;3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-(4-methylphenyl)-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine;7-N,9,9-trimethyl-2-N-(4-methylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-2-N-(7,9,9-trimethylfluoren-2-yl)fluorene-2,7-diamine
CID 157733997
[8-(N-dibenzofuran-3-yl-4-phenylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(N-dibenzothiophen-3-ylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-phenylanilino)-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 158101219
7-N-(7,9-dimethylcarbazol-2-yl)-2-N,9-dimethyl-7-N-(4-methylphenyl)-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine;7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine;7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine;ethane;3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-(4-methylphenyl)-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine;7-N,9,9-trimethyl-2-N-(4-methylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-2-N-(7,9,9-trimethylfluoren-2-yl)fluorene-2,7-diamine
CID 158434096
7-N-(7,9-dimethylcarbazol-2-yl)-2-N,9-dimethyl-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine;ethane;3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-(4-methylphenyl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine;3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine;3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine;7-N,9,9-trimethyl-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]-2-N-(7,9,9-trimethylfluoren-2-yl)fluorene-2,7-diamine
CID 158825028
5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole;5-[3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]-[1]benzothiolo[3,2-c]carbazole;5-[2-[5-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole;5-[4-isocyano-3-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole;5-[2-[2-isocyano-5-(7-phenyl-7H-indeno[2,1-b]carbazol-5-yl)phenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 159237824
5-[2-[2-([1]Benzofuro[3,2-c]carbazol-5-yl)-6-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole;5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;5-[2-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole;5-[3-isocyano-2-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]phenyl]-7-phenylindolo[2,3-b]carbazole;5-[3-isocyano-2-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 159416953
N,7-dimethyl-9-phenyl-N-[4-(trifluoromethyl)phenyl]carbazol-2-amine;N,7-dimethyl-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3-amine;N,7-dimethyl-N-[4-(trifluoromethyl)phenyl]dibenzothiophen-3-amine;N,5,7-trimethyl-N-[4-(trifluoromethyl)phenyl]benzo[b]phosphindol-3-amine;N,7,9-trimethyl-N-[4-(trifluoromethyl)phenyl]carbazol-2-amine
CID 159898397
N-(4-fluorophenyl)-N,7-dimethyldibenzothiophen-3-amine;N-(4-fluorophenyl)-N,7,9,9-tetramethylfluoren-2-amine;N-(4-fluorophenyl)-N,7,9-trimethylcarbazol-2-amine;N-[3-fluoro-4-(trifluoromethyl)phenyl]-N,7-dimethyldibenzofuran-3-amine;N-[3-fluoro-4-(trifluoromethyl)phenyl]-N,7-dimethyldibenzothiophen-3-amine
CID 160159838
7-N-(7,9-dimethylcarbazol-2-yl)-7-N-(2,4-dimethylphenyl)-2-N,9-dimethyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine;7-N-(7,9-dimethylcarbazol-2-yl)-2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-phenylcarbazole-2,7-diamine;2-N-(2,4-dimethylphenyl)-7-N,9,9-trimethyl-7-N-[4-(trifluoromethyl)phenyl]-2-N-(7,9,9-trimethylfluoren-2-yl)fluorene-2,7-diamine;ethane;3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-phenyldibenzofuran-3,7-diamine;3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-phenyldibenzothiophene-3,7-diamine
CID 160382209
7-N-(7,9-dimethylcarbazol-2-yl)-2-N,9-dimethyl-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine;3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-(4-methylphenyl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine;3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine;3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine;7-N,9,9-trimethyl-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]-2-N-(7,9,9-trimethylfluoren-2-yl)fluorene-2,7-diamine
CID 160677626
N,7-dimethyl-N-[3-(trifluoromethyl)phenyl]dibenzofuran-3-amine;N,7-dimethyl-N-[3-(trifluoromethyl)phenyl]dibenzothiophen-3-amine;N-(4-fluorophenyl)-N,7-dimethyldibenzofuran-3-amine;N,7,9,9-tetramethyl-N-[3-(trifluoromethyl)phenyl]fluoren-2-amine;N,7,9-trimethyl-N-[3-(trifluoromethyl)phenyl]carbazol-2-amine
CID 161330690

Frequently Asked Questions

What is the IUPAC name of 15-[4-(1-benzothiophen-2-yl)phenyl]-18-N-(7-tert-butyldibenzofuran-1-yl)-12-N-(7-tert-butyl-6,7-dihydrodibenzofuran-1-yl)-18-N-(2,3-dihydrothiophen-5-yl)-12-N-(thiolan-2-yl)-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine?
The IUPAC name of 15-[4-(1-benzothiophen-2-yl)phenyl]-18-N-(7-tert-butyldibenzofuran-1-yl)-12-N-(7-tert-butyl-6,7-dihydrodibenzofuran-1-yl)-18-N-(2,3-dihydrothiophen-5-yl)-12-N-(thiolan-2-yl)-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine (CID 147995726) is 15-[4-(1-benzothiophen-2-yl)phenyl]-18-N-(7-tert-butyldibenzofuran-1-yl)-12-N-(7-tert-butyl-6,7-dihydrodibenzofuran-1-yl)-18-N-(2,3-dihydrothiophen-5-yl)-12-N-(thiolan-2-yl)-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine.
What is the SMILES notation for 15-[4-(1-benzothiophen-2-yl)phenyl]-18-N-(7-tert-butyldibenzofuran-1-yl)-12-N-(7-tert-butyl-6,7-dihydrodibenzofuran-1-yl)-18-N-(2,3-dihydrothiophen-5-yl)-12-N-(thiolan-2-yl)-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine?
The canonical SMILES for 15-[4-(1-benzothiophen-2-yl)phenyl]-18-N-(7-tert-butyldibenzofuran-1-yl)-12-N-(7-tert-butyl-6,7-dihydrodibenzofuran-1-yl)-18-N-(2,3-dihydrothiophen-5-yl)-12-N-(thiolan-2-yl)-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine is CC(C)(C)c1ccc2c(c1)oc1cccc(N(C3=CCCS3)c3cc4c(c5c3sc3ccccc35)c3c5c(sc6ccccc65)c(N(c5cccc6oc7c(c56)C=CC(C(C)(C)C)C7)C5CCCS5)cc3n4-c3ccc(-c4cc5ccccc5s4)cc3)c12.
What is the InChIKey of 15-[4-(1-benzothiophen-2-yl)phenyl]-18-N-(7-tert-butyldibenzofuran-1-yl)-12-N-(7-tert-butyl-6,7-dihydrodibenzofuran-1-yl)-18-N-(2,3-dihydrothiophen-5-yl)-12-N-(thiolan-2-yl)-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine?
The InChIKey is IVYTYIVKABKIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H63N3O2S5/c1-77(2,3)46-31-35-49-61(40-46)82-59-22-13-20-53(69(49)59)80(67-27-15-37-84-67)57-42-55-73(71-51-18-8-11-25-64(51)87-75(57)71)74-56(79(55)48-33-29-44(30-34-48)66-39-45-17-7-10-24-63(45)86-66)43-58(76-72(74)52-19-9-12-26-65(52)88-76)81(68-28-16-38-85-68)54-21-14-23-60-70(54)50-36-32-47(78(4,5)6)41-62(50)83-60/h7-14,17-27,29-36,39-40,42-43,47,68H,15-16,28,37-38,41H2,1-6H3.
What are the key properties of 15-[4-(1-benzothiophen-2-yl)phenyl]-18-N-(7-tert-butyldibenzofuran-1-yl)-12-N-(7-tert-butyl-6,7-dihydrodibenzofuran-1-yl)-18-N-(2,3-dihydrothiophen-5-yl)-12-N-(thiolan-2-yl)-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine?
15-[4-(1-benzothiophen-2-yl)phenyl]-18-N-(7-tert-butyldibenzofuran-1-yl)-12-N-(7-tert-butyl-6,7-dihydrodibenzofuran-1-yl)-18-N-(2,3-dihydrothiophen-5-yl)-12-N-(thiolan-2-yl)-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine has a molecular weight of 1234.72 g/mol, XLogP of 24.68, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4-(1-benzothiophen-2-yl)phenyl]-18-N-(7-tert-butyldibenzofuran-1-yl)-12-N-(7-tert-butyl-6,7-dihydrodibenzofuran-1-yl)-18-N-(2,3-dihydrothiophen-5-yl)-12-N-(thiolan-2-yl)-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine is sourced from PubChem (CID 147995726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).