4-methoxy-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile

C29H18N4OS — CID 44604731

IUPAC4-methoxy-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile
SMILESCOc1nc2c(sc3nnc(-c4ccccc4)c(-c4ccccc4)c32)c(-c2ccccc2)c1C#N
InChIInChI=1S/C29H18N4OS/c1-34-28-21(17-30)22(18-11-5-2-6-12-18)27-26(31-28)24-23(19-13-7-3-8-14-19)25(32-33-29(24)35-27)20-15-9-4-10-16-20/h2-16H,1H3
InChIKeyKXZMZVDFRPZFDO-UHFFFAOYSA-N
MW470.56 g/mol
LogP7.12
Rot. Bonds4

About 4-methoxy-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile

4-methoxy-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile (PubChem CID 44604731) has the molecular formula C29H18N4OS and a molecular weight of 470.56 g/mol. Its IUPAC name is 4-methoxy-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile.

Molecular Properties

Compound Name4-methoxy-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile
PubChem CID44604731
Molecular FormulaC29H18N4OS
Molecular Weight470.56 g/mol
Exact Mass470.12
IUPAC Name4-methoxy-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile
SMILESCOc1nc2c(sc3nnc(-c4ccccc4)c(-c4ccccc4)c32)c(-c2ccccc2)c1C#N
InChIInChI=1S/C29H18N4OS/c1-34-28-21(17-30)22(18-11-5-2-6-12-18)27-26(31-28)24-23(19-13-7-3-8-14-19)25(32-33-29(24)35-27)20-15-9-4-10-16-20/h2-16H,1H3
InChIKeyKXZMZVDFRPZFDO-UHFFFAOYSA-N
XLogP7.12
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-methoxy-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile with MolForge

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Related Compounds

4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]-N-(4-methylphenyl)benzenesulfonamide
CID 44605143
N-benzyl-4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]benzenesulfonamide
CID 44605142
6-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-2-methoxy-4-phenylpyridine-3-carbonitrile
CID 46890573
3,4,14-triphenyl-8-thia-5,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one
CID 11294402
12,13-diphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-amine
CID 101110536
2-amino-4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridine-6-carbonitrile
CID 137462692
4-(diethylamino)-5,12,13-triphenyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 15309709
4,5,10,11-tetramethoxy-16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene
CID 59650549
2-amino-6-methoxy-4-(3-phenylphenyl)pyridine-3,5-dicarbonitrile
CID 170319410
4-(2,6-dichlorophenyl)-11-ethoxy-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene-12-carbonitrile
CID 135507313
5-(4-methylphenyl)-12,13-diphenyl-4-piperidin-1-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 15309716
4-amino-6-(4-bromophenyl)-11,13-diphenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile
CID 3111144

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile?
The IUPAC name of 4-methoxy-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile (CID 44604731) is 4-methoxy-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile.
What is the SMILES notation for 4-methoxy-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile?
The canonical SMILES for 4-methoxy-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile is COc1nc2c(sc3nnc(-c4ccccc4)c(-c4ccccc4)c32)c(-c2ccccc2)c1C#N.
What is the InChIKey of 4-methoxy-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile?
The InChIKey is KXZMZVDFRPZFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N4OS/c1-34-28-21(17-30)22(18-11-5-2-6-12-18)27-26(31-28)24-23(19-13-7-3-8-14-19)25(32-33-29(24)35-27)20-15-9-4-10-16-20/h2-16H,1H3.
What are the key properties of 4-methoxy-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile?
4-methoxy-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile has a molecular weight of 470.56 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile is sourced from PubChem (CID 44604731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).