4-phenyl-2-(23-thiahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)quinazoline

C36H20N2S — CID 164840614

IUPAC4-phenyl-2-(23-thiahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)quinazoline
SMILESc1ccc(-c2nc(-c3ccc4c5c(cccc35)-c3cccc5sc6cccc-4c6c35)nc3ccccc23)cc1
InChIInChI=1S/C36H20N2S/c1-2-9-21(10-3-1)35-28-11-4-5-16-29(28)37-36(38-35)27-20-19-26-24-15-8-18-31-34(24)33-23(14-7-17-30(33)39-31)22-12-6-13-25(27)32(22)26/h1-20H
InChIKeyKKUFQURVAXWARP-UHFFFAOYSA-N
MW512.64 g/mol
LogP10.13
Rot. Bonds2

About 4-phenyl-2-(23-thiahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)quinazoline

4-phenyl-2-(23-thiahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)quinazoline (PubChem CID 164840614) has the molecular formula C36H20N2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 4-phenyl-2-(23-thiahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)quinazoline.

Molecular Properties

Compound Name4-phenyl-2-(23-thiahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)quinazoline
PubChem CID164840614
Molecular FormulaC36H20N2S
Molecular Weight512.64 g/mol
Exact Mass512.13
IUPAC Name4-phenyl-2-(23-thiahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)quinazoline
SMILESc1ccc(-c2nc(-c3ccc4c5c(cccc35)-c3cccc5sc6cccc-4c6c35)nc3ccccc23)cc1
InChIInChI=1S/C36H20N2S/c1-2-9-21(10-3-1)35-28-11-4-5-16-29(28)37-36(38-35)27-20-19-26-24-15-8-18-31-34(24)33-23(14-7-17-30(33)39-31)22-12-6-13-25(27)32(22)26/h1-20H
InChIKeyKKUFQURVAXWARP-UHFFFAOYSA-N
XLogP10.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-phenyl-2-(23-thiahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)quinazoline with MolForge

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Related Compounds

4-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]dibenzothiophen-4-yl]quinazoline
CID 155328859
2-(4-naphtho[2,1-b][1]benzothiol-2-ylnaphthalen-1-yl)-4-phenylquinazoline
CID 155474193
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-phenylquinazoline
CID 149314451
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline
CID 163677058
N,N-bis(4-phenylphenyl)-9-[2-(4-phenylquinazolin-2-yl)phenyl]dibenzothiophen-3-amine
CID 169280902
2-naphtho[6,7-b][1]benzothiol-10-yl-4-phenylquinazoline
CID 155473706
4-phenyl-2-(5-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)quinazoline
CID 170182949
6-dibenzothiophen-1-yl-2,4-diphenylquinazoline
CID 164987004
N-(3-phenylphenyl)-N-(4-phenylphenyl)-9-(4-phenylquinazolin-2-yl)dibenzothiophen-3-amine
CID 169281011
2-phenanthren-1-yl-4-(4-phenylphenyl)quinazoline
CID 118487412
2-(7-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 167087669
5-(4-dibenzothiophen-1-ylnaphthalen-1-yl)-2,3-diphenylquinoxaline
CID 164998499

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(23-thiahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)quinazoline?
The IUPAC name of 4-phenyl-2-(23-thiahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)quinazoline (CID 164840614) is 4-phenyl-2-(23-thiahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)quinazoline.
What is the SMILES notation for 4-phenyl-2-(23-thiahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)quinazoline?
The canonical SMILES for 4-phenyl-2-(23-thiahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)quinazoline is c1ccc(-c2nc(-c3ccc4c5c(cccc35)-c3cccc5sc6cccc-4c6c35)nc3ccccc23)cc1.
What is the InChIKey of 4-phenyl-2-(23-thiahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)quinazoline?
The InChIKey is KKUFQURVAXWARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N2S/c1-2-9-21(10-3-1)35-28-11-4-5-16-29(28)37-36(38-35)27-20-19-26-24-15-8-18-31-34(24)33-23(14-7-17-30(33)39-31)22-12-6-13-25(27)32(22)26/h1-20H.
What are the key properties of 4-phenyl-2-(23-thiahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)quinazoline?
4-phenyl-2-(23-thiahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)quinazoline has a molecular weight of 512.64 g/mol, XLogP of 10.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(23-thiahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)quinazoline is sourced from PubChem (CID 164840614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).