4-phenyl-2-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)quinazoline

C32H18N2S — CID 129272234

IUPAC4-phenyl-2-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)quinazoline
SMILESc1ccc(-c2nc(-c3ccc4sc5c(c4c3)-c3cccc4cccc-5c34)nc3ccccc23)cc1
InChIInChI=1S/C32H18N2S/c1-2-8-20(9-3-1)30-22-12-4-5-15-26(22)33-32(34-30)21-16-17-27-25(18-21)29-23-13-6-10-19-11-7-14-24(28(19)23)31(29)35-27/h1-18H
InChIKeyVVFCYJYLGHZFIE-UHFFFAOYSA-N
MW462.58 g/mol
LogP8.98
Rot. Bonds2

About 4-phenyl-2-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)quinazoline

4-phenyl-2-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)quinazoline (PubChem CID 129272234) has the molecular formula C32H18N2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-phenyl-2-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)quinazoline.

Molecular Properties

Compound Name4-phenyl-2-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)quinazoline
PubChem CID129272234
Molecular FormulaC32H18N2S
Molecular Weight462.58 g/mol
Exact Mass462.12
IUPAC Name4-phenyl-2-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)quinazoline
SMILESc1ccc(-c2nc(-c3ccc4sc5c(c4c3)-c3cccc4cccc-5c34)nc3ccccc23)cc1
InChIInChI=1S/C32H18N2S/c1-2-8-20(9-3-1)30-22-12-4-5-15-26(22)33-32(34-30)21-16-17-27-25(18-21)29-23-13-6-10-19-11-7-14-24(28(19)23)31(29)35-27/h1-18H
InChIKeyVVFCYJYLGHZFIE-UHFFFAOYSA-N
XLogP8.98
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-phenyl-2-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)quinazoline with MolForge

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Related Compounds

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-phenylquinazoline
CID 149314451
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenylquinazoline
CID 155328603
2-phenyl-4-[4-[6-[4-(2-phenylquinazolin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]quinazoline
CID 155328667
2,4-diphenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)-1,3,5-triazine;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline
CID 159725085
6-dibenzothiophen-1-yl-2,4-diphenylquinazoline
CID 164987004
4-[4-[2,3-bis[4-(2-phenylquinazolin-4-yl)phenyl]phenyl]phenyl]-2-phenylquinazoline
CID 170025871
4-phenyl-2-[3-[2-[2-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]quinazoline
CID 167202663
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-naphthalen-1-ylphenyl]phenyl]-2-phenylquinazoline
CID 170025825
4-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]quinazoline
CID 155156227
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline
CID 163677058
13-dibenzothiophen-2-yl-11,14-diphenyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 122524500
2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline
CID 167087581

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)quinazoline?
The IUPAC name of 4-phenyl-2-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)quinazoline (CID 129272234) is 4-phenyl-2-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)quinazoline.
What is the SMILES notation for 4-phenyl-2-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)quinazoline?
The canonical SMILES for 4-phenyl-2-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)quinazoline is c1ccc(-c2nc(-c3ccc4sc5c(c4c3)-c3cccc4cccc-5c34)nc3ccccc23)cc1.
What is the InChIKey of 4-phenyl-2-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)quinazoline?
The InChIKey is VVFCYJYLGHZFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N2S/c1-2-8-20(9-3-1)30-22-12-4-5-15-26(22)33-32(34-30)21-16-17-27-25(18-21)29-23-13-6-10-19-11-7-14-24(28(19)23)31(29)35-27/h1-18H.
What are the key properties of 4-phenyl-2-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)quinazoline?
4-phenyl-2-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)quinazoline has a molecular weight of 462.58 g/mol, XLogP of 8.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)quinazoline is sourced from PubChem (CID 129272234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).