22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;10,10,22,22-tetramethyl-14-(4-phenylquinazolin-2-yl)-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene

C120H85N9S2 — CID 164990921

IUPAC22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;10,10,22,22-tetramethyl-14-(4-phenylquinazolin-2-yl)-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2c1c1c3c(ccc1n2-c1nc(-c2ccccc2)c2cc(-c4ccccc4)ccc2n1)sc1ccccc13.CC1(C)c2ccccc2-c2c1c1c3c(ccc1n2-c1nc(-c2ccccc2)c2ccccc2n1)sc1ccccc13.CC1(C)c2ccccc2-c2cc3c4c(n(-c5nc(-c6ccccc6)c6ccccc6n5)c3cc21)-c1ccccc1C4(C)C
InChIInChI=1S/C43H29N3S.C40H31N3.C37H25N3S/c1-43(2)32-19-11-9-17-29(32)41-39(43)38-34(23-24-36-37(38)30-18-10-12-20-35(30)47-36)46(41)42-44-33-22-21-28(26-13-5-3-6-14-26)25-31(33)40(45-42)27-15-7-4-8-16-27;1-39(2)30-19-11-8-16-25(30)28-22-29-34(23-32(28)39)43(37-26-17-9-12-20-31(26)40(3,4)35(29)37)38-41-33-21-13-10-18-27(33)36(42-38)24-14-6-5-7-15-24;1-37(2)26-17-9-6-14-23(26)35-33(37)32-28(20-21-30-31(32)25-16-8-11-19-29(25)41-30)40(35)36-38-27-18-10-7-15-24(27)34(39-36)22-12-4-3-5-13-22/h3-25H,1-2H3;5-23H,1-4H3;3-21H,1-2H3
InChIKeyGVLQEKHBEMQRIJ-UHFFFAOYSA-N
MW1717.20 g/mol
LogP31.35
Rot. Bonds7

About 22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;10,10,22,22-tetramethyl-14-(4-phenylquinazolin-2-yl)-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene

22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;10,10,22,22-tetramethyl-14-(4-phenylquinazolin-2-yl)-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene (PubChem CID 164990921) has the molecular formula C120H85N9S2 and a molecular weight of 1717.20 g/mol. Its IUPAC name is 22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;10,10,22,22-tetramethyl-14-(4-phenylquinazolin-2-yl)-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene.

Molecular Properties

Compound Name22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;10,10,22,22-tetramethyl-14-(4-phenylquinazolin-2-yl)-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene
PubChem CID164990921
Molecular FormulaC120H85N9S2
Molecular Weight1717.20 g/mol
Exact Mass1715.64
IUPAC Name22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;10,10,22,22-tetramethyl-14-(4-phenylquinazolin-2-yl)-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2c1c1c3c(ccc1n2-c1nc(-c2ccccc2)c2cc(-c4ccccc4)ccc2n1)sc1ccccc13.CC1(C)c2ccccc2-c2c1c1c3c(ccc1n2-c1nc(-c2ccccc2)c2ccccc2n1)sc1ccccc13.CC1(C)c2ccccc2-c2cc3c4c(n(-c5nc(-c6ccccc6)c6ccccc6n5)c3cc21)-c1ccccc1C4(C)C
InChIInChI=1S/C43H29N3S.C40H31N3.C37H25N3S/c1-43(2)32-19-11-9-17-29(32)41-39(43)38-34(23-24-36-37(38)30-18-10-12-20-35(30)47-36)46(41)42-44-33-22-21-28(26-13-5-3-6-14-26)25-31(33)40(45-42)27-15-7-4-8-16-27;1-39(2)30-19-11-8-16-25(30)28-22-29-34(23-32(28)39)43(37-26-17-9-12-20-31(26)40(3,4)35(29)37)38-41-33-21-13-10-18-27(33)36(42-38)24-14-6-5-7-15-24;1-37(2)26-17-9-6-14-23(26)35-33(37)32-28(20-21-30-31(32)25-16-8-11-19-29(25)41-30)40(35)36-38-27-18-10-7-15-24(27)34(39-36)22-12-4-3-5-13-22/h3-25H,1-2H3;5-23H,1-4H3;3-21H,1-2H3
InChIKeyGVLQEKHBEMQRIJ-UHFFFAOYSA-N
XLogP31.35
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001717.20
LogP ≤ 531.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;10,10,22,22-tetramethyl-14-(4-phenylquinazolin-2-yl)-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene with MolForge

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Related Compounds

8-(1-benzothiophen-3-yl)-10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole
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7,7-dimethyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-5-(4-phenylquinazolin-2-yl)indeno[2,1-b]carbazole
CID 118517262
3-(9,9-dimethylfluoren-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole
CID 142356903
9-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-6-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)carbazol-3-yl]-5-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole
CID 170096364
5,5-dimethyl-13-(4-phenylquinazolin-2-yl)-13-azaheptacyclo[14.12.0.03,14.04,12.06,11.017,22.023,28]octacosa-1,3(14),4(12),6,8,10,15,17,19,21,23,25,27-tridecaene;3,3-dimethyl-11-(4-phenylquinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene
CID 165110482
10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole
CID 129194138
22,22-dimethyl-14-phenyl-5-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3(8),4,6,11,15(23),16,18,20-decaene
CID 90270374
15,15-dimethyl-7-(9-phenylcarbazol-3-yl)-11-(4-phenylquinazolin-2-yl)-11-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-1(23),2(14),3,5(10),6,8,12,16,18,20(24),21-undecaene
CID 135274073
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130333603
5-[4-dibenzothiophen-1-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 130327255
1-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-6-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142568323
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 129312343

Frequently Asked Questions

What is the IUPAC name of 22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;10,10,22,22-tetramethyl-14-(4-phenylquinazolin-2-yl)-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene?
The IUPAC name of 22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;10,10,22,22-tetramethyl-14-(4-phenylquinazolin-2-yl)-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene (CID 164990921) is 22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;10,10,22,22-tetramethyl-14-(4-phenylquinazolin-2-yl)-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene.
What is the SMILES notation for 22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;10,10,22,22-tetramethyl-14-(4-phenylquinazolin-2-yl)-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene?
The canonical SMILES for 22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;10,10,22,22-tetramethyl-14-(4-phenylquinazolin-2-yl)-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene is CC1(C)c2ccccc2-c2c1c1c3c(ccc1n2-c1nc(-c2ccccc2)c2cc(-c4ccccc4)ccc2n1)sc1ccccc13.CC1(C)c2ccccc2-c2c1c1c3c(ccc1n2-c1nc(-c2ccccc2)c2ccccc2n1)sc1ccccc13.CC1(C)c2ccccc2-c2cc3c4c(n(-c5nc(-c6ccccc6)c6ccccc6n5)c3cc21)-c1ccccc1C4(C)C.
What is the InChIKey of 22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;10,10,22,22-tetramethyl-14-(4-phenylquinazolin-2-yl)-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene?
The InChIKey is GVLQEKHBEMQRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3S.C40H31N3.C37H25N3S/c1-43(2)32-19-11-9-17-29(32)41-39(43)38-34(23-24-36-37(38)30-18-10-12-20-35(30)47-36)46(41)42-44-33-22-21-28(26-13-5-3-6-14-26)25-31(33)40(45-42)27-15-7-4-8-16-27;1-39(2)30-19-11-8-16-25(30)28-22-29-34(23-32(28)39)43(37-26-17-9-12-20-31(26)40(3,4)35(29)37)38-41-33-21-13-10-18-27(33)36(42-38)24-14-6-5-7-15-24;1-37(2)26-17-9-6-14-23(26)35-33(37)32-28(20-21-30-31(32)25-16-8-11-19-29(25)41-30)40(35)36-38-27-18-10-7-15-24(27)34(39-36)22-12-4-3-5-13-22/h3-25H,1-2H3;5-23H,1-4H3;3-21H,1-2H3.
What are the key properties of 22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;10,10,22,22-tetramethyl-14-(4-phenylquinazolin-2-yl)-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene?
22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;10,10,22,22-tetramethyl-14-(4-phenylquinazolin-2-yl)-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene has a molecular weight of 1717.20 g/mol, XLogP of 31.35, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;10,10,22,22-tetramethyl-14-(4-phenylquinazolin-2-yl)-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene is sourced from PubChem (CID 164990921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).