9-[3-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-thia-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-2(10),3,5,7,11,15,17,19,21-nonaene

C42H32N4S — CID 123193035

IUPAC9-[3-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-thia-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-2(10),3,5,7,11,15,17,19,21-nonaene
SMILESCC1CC=CC=C1c1nc(-c2ccccc2)nc(-c2cccc(-n3c4c(c5ccccc53)C3C=Cc5ccccc5SC3C=C4)c2)n1
InChIInChI=1S/C42H32N4S/c1-27-12-5-7-18-32(27)42-44-40(29-14-3-2-4-15-29)43-41(45-42)30-16-11-17-31(26-30)46-35-20-9-8-19-33(35)39-34-23-22-28-13-6-10-21-37(28)47-38(34)25-24-36(39)46/h2-11,13-27,34,38H,12H2,1H3
InChIKeyDVJJKFPTQXHXGM-UHFFFAOYSA-N
MW624.81 g/mol
LogP10.43
Rot. Bonds4

About 9-[3-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-thia-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-2(10),3,5,7,11,15,17,19,21-nonaene

9-[3-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-thia-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-2(10),3,5,7,11,15,17,19,21-nonaene (PubChem CID 123193035) has the molecular formula C42H32N4S and a molecular weight of 624.81 g/mol. Its IUPAC name is 9-[3-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-thia-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-2(10),3,5,7,11,15,17,19,21-nonaene.

Molecular Properties

Compound Name9-[3-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-thia-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-2(10),3,5,7,11,15,17,19,21-nonaene
PubChem CID123193035
Molecular FormulaC42H32N4S
Molecular Weight624.81 g/mol
Exact Mass624.23
IUPAC Name9-[3-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-thia-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-2(10),3,5,7,11,15,17,19,21-nonaene
SMILESCC1CC=CC=C1c1nc(-c2ccccc2)nc(-c2cccc(-n3c4c(c5ccccc53)C3C=Cc5ccccc5SC3C=C4)c2)n1
InChIInChI=1S/C42H32N4S/c1-27-12-5-7-18-32(27)42-44-40(29-14-3-2-4-15-29)43-41(45-42)30-16-11-17-31(26-30)46-35-20-9-8-19-33(35)39-34-23-22-28-13-6-10-21-37(28)47-38(34)25-24-36(39)46/h2-11,13-27,34,38H,12H2,1H3
InChIKeyDVJJKFPTQXHXGM-UHFFFAOYSA-N
XLogP10.43
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.81
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[3-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-thia-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-2(10),3,5,7,11,15,17,19,21-nonaene with MolForge

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Related Compounds

11-methyl-5-phenyl-7-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10,11-dihydroindolo[2,3-b]carbazole
CID 162362953
5-[3-(4-phenylphenyl)phenyl]-8-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole;5-(3-phenylphenyl)-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole
CID 163676525
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 118362768
[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-(6-methylcyclohexa-1,3-dien-1-yl)-diphenylsilanuide
CID 163437043
9-[1-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-3-phenyl-4,5-dihydroindol-2-yl]carbazole
CID 145105608
9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole
CID 163984558
8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole
CID 163718922
10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 118362730
5-phenyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole
CID 163607189
2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 144956732
5-phenyl-8-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole
CID 163966387
5-(4-phenylphenyl)-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole
CID 163922728

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-thia-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-2(10),3,5,7,11,15,17,19,21-nonaene?
The IUPAC name of 9-[3-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-thia-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-2(10),3,5,7,11,15,17,19,21-nonaene (CID 123193035) is 9-[3-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-thia-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-2(10),3,5,7,11,15,17,19,21-nonaene.
What is the SMILES notation for 9-[3-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-thia-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-2(10),3,5,7,11,15,17,19,21-nonaene?
The canonical SMILES for 9-[3-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-thia-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-2(10),3,5,7,11,15,17,19,21-nonaene is CC1CC=CC=C1c1nc(-c2ccccc2)nc(-c2cccc(-n3c4c(c5ccccc53)C3C=Cc5ccccc5SC3C=C4)c2)n1.
What is the InChIKey of 9-[3-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-thia-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-2(10),3,5,7,11,15,17,19,21-nonaene?
The InChIKey is DVJJKFPTQXHXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4S/c1-27-12-5-7-18-32(27)42-44-40(29-14-3-2-4-15-29)43-41(45-42)30-16-11-17-31(26-30)46-35-20-9-8-19-33(35)39-34-23-22-28-13-6-10-21-37(28)47-38(34)25-24-36(39)46/h2-11,13-27,34,38H,12H2,1H3.
What are the key properties of 9-[3-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-thia-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-2(10),3,5,7,11,15,17,19,21-nonaene?
9-[3-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-thia-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-2(10),3,5,7,11,15,17,19,21-nonaene has a molecular weight of 624.81 g/mol, XLogP of 10.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-thia-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-2(10),3,5,7,11,15,17,19,21-nonaene is sourced from PubChem (CID 123193035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).