5-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene

C42H24N4S — CID 163298387

IUPAC5-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc(-c5scc6c5c5cccc7c8ccccc8n6c75)ccc43)nc3ccccc23)cc1
InChIInChI=1S/C42H24N4S/c1-2-11-25(12-3-1)39-30-15-4-7-18-33(30)43-42(44-39)46-35-20-9-6-14-28(35)32-23-26(21-22-36(32)46)41-38-31-17-10-16-29-27-13-5-8-19-34(27)45(40(29)31)37(38)24-47-41/h1-24H
InChIKeyQHWGRJONNDKYNN-UHFFFAOYSA-N
MW616.75 g/mol
LogP11.27
Rot. Bonds3

About 5-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene

5-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene (PubChem CID 163298387) has the molecular formula C42H24N4S and a molecular weight of 616.75 g/mol. Its IUPAC name is 5-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene.

Molecular Properties

Compound Name5-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene
PubChem CID163298387
Molecular FormulaC42H24N4S
Molecular Weight616.75 g/mol
Exact Mass616.17
IUPAC Name5-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc(-c5scc6c5c5cccc7c8ccccc8n6c75)ccc43)nc3ccccc23)cc1
InChIInChI=1S/C42H24N4S/c1-2-11-25(12-3-1)39-30-15-4-7-18-33(30)43-42(44-39)46-35-20-9-6-14-28(35)32-23-26(21-22-36(32)46)41-38-31-17-10-16-29-27-13-5-8-19-34(27)45(40(29)31)37(38)24-47-41/h1-24H
InChIKeyQHWGRJONNDKYNN-UHFFFAOYSA-N
XLogP11.27
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene with MolForge

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Related Compounds

10-[9-(4-phenylquinazolin-2-yl)carbazol-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118517569
16-(9-phenylcarbazol-3-yl)-20-(4-phenylquinazolin-2-yl)-20,22-diazahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-1(21),2,4,6,8,10,12,14(19),15,17-decaene
CID 142477156
21-phenyl-17-(4-phenylquinazolin-2-yl)-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene
CID 130258317
3-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 130355722
9-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122469777
14-[4-phenyl-7-(4-phenylphenyl)quinazolin-2-yl]-14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.05,10.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaene
CID 163739148
26-(4,7-diphenylquinazolin-2-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene
CID 158224203
3-(9-phenylcarbazol-3-yl)-9-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]carbazole
CID 90050965
5-(4-phenylquinazolin-2-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene
CID 142290372
15-[4-(4-phenylphenyl)quinazolin-2-yl]-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene
CID 148877399
3-[4-(9-phenylcarbazol-3-yl)phenyl]-9-[4-(3-phenylphenyl)quinazolin-2-yl]carbazole
CID 118067227
26-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene
CID 140947079

Frequently Asked Questions

What is the IUPAC name of 5-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene?
The IUPAC name of 5-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene (CID 163298387) is 5-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene.
What is the SMILES notation for 5-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene?
The canonical SMILES for 5-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene is c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5scc6c5c5cccc7c8ccccc8n6c75)ccc43)nc3ccccc23)cc1.
What is the InChIKey of 5-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene?
The InChIKey is QHWGRJONNDKYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4S/c1-2-11-25(12-3-1)39-30-15-4-7-18-33(30)43-42(44-39)46-35-20-9-6-14-28(35)32-23-26(21-22-36(32)46)41-38-31-17-10-16-29-27-13-5-8-19-34(27)45(40(29)31)37(38)24-47-41/h1-24H.
What are the key properties of 5-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene?
5-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene has a molecular weight of 616.75 g/mol, XLogP of 11.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene is sourced from PubChem (CID 163298387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).