4-phenyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline

C38H22N2S — CID 147261870

IUPAC4-phenyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline
SMILESc1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3c3cc5sc6ccccc6c5cc43)nc3ccccc23)cc1
InChIInChI=1S/C38H22N2S/c1-2-10-23(11-3-1)37-29-15-6-8-16-34(29)39-38(40-37)24-18-19-27-30(20-24)25-12-4-5-13-26(25)32-22-36-33(21-31(27)32)28-14-7-9-17-35(28)41-36/h1-22H
InChIKeyCOSKDPNFBNNICD-UHFFFAOYSA-N
MW538.68 g/mol
LogP10.79
Rot. Bonds2

About 4-phenyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline

4-phenyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline (PubChem CID 147261870) has the molecular formula C38H22N2S and a molecular weight of 538.68 g/mol. Its IUPAC name is 4-phenyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline.

Molecular Properties

Compound Name4-phenyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline
PubChem CID147261870
Molecular FormulaC38H22N2S
Molecular Weight538.68 g/mol
Exact Mass538.15
IUPAC Name4-phenyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline
SMILESc1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3c3cc5sc6ccccc6c5cc43)nc3ccccc23)cc1
InChIInChI=1S/C38H22N2S/c1-2-10-23(11-3-1)37-29-15-6-8-16-34(29)39-38(40-37)24-18-19-27-30(20-24)25-12-4-5-13-26(25)32-22-36-33(21-31(27)32)28-14-7-9-17-35(28)41-36/h1-22H
InChIKeyCOSKDPNFBNNICD-UHFFFAOYSA-N
XLogP10.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-phenyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline with MolForge

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Related Compounds

2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenylquinazoline
CID 155328603
2-phenyl-4-(4-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-1,3,5-triazine
CID 147710276
7-(3-dibenzothiophen-3-ylphenyl)-2,4-diphenylquinazoline
CID 165028329
7-dibenzothiophen-2-yl-2,4-diphenylquinazoline;7-(4-dibenzothiophen-2-ylphenyl)-2,4-diphenylquinazoline;2-dibenzothiophen-3-yl-3-[4-(3-phenylphenyl)phenyl]quinoxaline
CID 165020673
21-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 145067411
4-phenyl-2-[3-phenyl-5-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)phenyl]quinazoline
CID 139338061
2-naphtho[6,7-b][1]benzothiol-10-yl-4-phenylquinazoline
CID 155473706
2-dibenzothiophen-2-yl-4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050112
14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129122771
2,4-diphenyl-6-[8-[4-(4-triphenylen-2-ylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 149451405
2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine
CID 149380850
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-phenylquinazoline
CID 149314451

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline?
The IUPAC name of 4-phenyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline (CID 147261870) is 4-phenyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline.
What is the SMILES notation for 4-phenyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline?
The canonical SMILES for 4-phenyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline is c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3c3cc5sc6ccccc6c5cc43)nc3ccccc23)cc1.
What is the InChIKey of 4-phenyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline?
The InChIKey is COSKDPNFBNNICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2S/c1-2-10-23(11-3-1)37-29-15-6-8-16-34(29)39-38(40-37)24-18-19-27-30(20-24)25-12-4-5-13-26(25)32-22-36-33(21-31(27)32)28-14-7-9-17-35(28)41-36/h1-22H.
What are the key properties of 4-phenyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline?
4-phenyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline has a molecular weight of 538.68 g/mol, XLogP of 10.79, 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[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline is sourced from PubChem (CID 147261870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).