12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14,14-dimethyl-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene

C47H32N4S — CID 170063593

IUPAC12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14,14-dimethyl-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2c1c(-c1ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc1)nc1sc3ccccc3c21
InChIInChI=1S/C47H32N4S/c1-47(2)37-19-11-9-17-35(37)39-40-36-18-10-12-20-38(36)52-46(40)48-42(41(39)47)31-25-21-29(22-26-31)30-23-27-34(28-24-30)45-50-43(32-13-5-3-6-14-32)49-44(51-45)33-15-7-4-8-16-33/h3-28H,1-2H3
InChIKeyLMOKHSFOSCBCHR-UHFFFAOYSA-N
MW684.87 g/mol
LogP12.28
Rot. Bonds5

About 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14,14-dimethyl-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene

12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14,14-dimethyl-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene (PubChem CID 170063593) has the molecular formula C47H32N4S and a molecular weight of 684.87 g/mol. Its IUPAC name is 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14,14-dimethyl-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene.

Molecular Properties

Compound Name12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14,14-dimethyl-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
PubChem CID170063593
Molecular FormulaC47H32N4S
Molecular Weight684.87 g/mol
Exact Mass684.23
IUPAC Name12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14,14-dimethyl-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2c1c(-c1ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc1)nc1sc3ccccc3c21
InChIInChI=1S/C47H32N4S/c1-47(2)37-19-11-9-17-35(37)39-40-36-18-10-12-20-38(36)52-46(40)48-42(41(39)47)31-25-21-29(22-26-31)30-23-27-34(28-24-30)45-50-43(32-13-5-3-6-14-32)49-44(51-45)33-15-7-4-8-16-33/h3-28H,1-2H3
InChIKeyLMOKHSFOSCBCHR-UHFFFAOYSA-N
XLogP12.28
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.87
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14,14-dimethyl-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene with MolForge

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Related Compounds

4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 166902108
5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 163553060
2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 156828284
2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-phenyl-6-[8-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946763
2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-phenyl-6-[4-[8-(4-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 134199161
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-dimethyl-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635199
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]quinoline
CID 139567232
2-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 165152188
5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 129134380
2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491338
2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 166902931
2-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 156828267

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14,14-dimethyl-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
The IUPAC name of 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14,14-dimethyl-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene (CID 170063593) is 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14,14-dimethyl-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene.
What is the SMILES notation for 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14,14-dimethyl-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
The canonical SMILES for 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14,14-dimethyl-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene is CC1(C)c2ccccc2-c2c1c(-c1ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc1)nc1sc3ccccc3c21.
What is the InChIKey of 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14,14-dimethyl-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
The InChIKey is LMOKHSFOSCBCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4S/c1-47(2)37-19-11-9-17-35(37)39-40-36-18-10-12-20-38(36)52-46(40)48-42(41(39)47)31-25-21-29(22-26-31)30-23-27-34(28-24-30)45-50-43(32-13-5-3-6-14-32)49-44(51-45)33-15-7-4-8-16-33/h3-28H,1-2H3.
What are the key properties of 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14,14-dimethyl-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14,14-dimethyl-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene has a molecular weight of 684.87 g/mol, XLogP of 12.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14,14-dimethyl-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene is sourced from PubChem (CID 170063593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).