8-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C49H31N5 — CID 170369867

IUPAC8-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc5c4c4ccccc4n5-c4ccccc4)nc(N4c5ccccc5-c5cccc6cccc4c56)n3)c2)cc1
InChIInChI=1S/C49H31N5/c1-3-15-32(16-4-1)34-19-11-20-35(31-34)47-50-48(40-26-14-30-44-46(40)39-24-8-10-28-42(39)53(44)36-21-5-2-6-22-36)52-49(51-47)54-41-27-9-7-23-37(41)38-25-12-17-33-18-13-29-43(54)45(33)38/h1-31H
InChIKeyPEPPSQCFDINTQA-UHFFFAOYSA-N
MW689.82 g/mol
LogP12.57
Rot. Bonds5

About 8-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

8-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 170369867) has the molecular formula C49H31N5 and a molecular weight of 689.82 g/mol. Its IUPAC name is 8-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

Compound Name8-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
PubChem CID170369867
Molecular FormulaC49H31N5
Molecular Weight689.82 g/mol
Exact Mass689.26
IUPAC Name8-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc5c4c4ccccc4n5-c4ccccc4)nc(N4c5ccccc5-c5cccc6cccc4c56)n3)c2)cc1
InChIInChI=1S/C49H31N5/c1-3-15-32(16-4-1)34-19-11-20-35(31-34)47-50-48(40-26-14-30-44-46(40)39-24-8-10-28-42(39)53(44)36-21-5-2-6-22-36)52-49(51-47)54-41-27-9-7-23-37(41)38-25-12-17-33-18-13-29-43(54)45(33)38/h1-31H
InChIKeyPEPPSQCFDINTQA-UHFFFAOYSA-N
XLogP12.57
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.82
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene with MolForge

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Related Compounds

9-[4-(4-phenylphenyl)phenyl]-4-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 166984413
4-(9-phenylcarbazol-4-yl)-9-[5-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 174270121
8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170369871
12-[3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 155788718
8-[4-(9-phenylcarbazol-4-yl)quinazolin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 146214108
4-(9-phenylcarbazol-4-yl)-9-[5-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 174270072
5-[4-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621071
4-(9-phenylcarbazol-4-yl)-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 155305706
9-[2-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-2-phenyl-5-(9-phenylcarbazol-4-yl)carbazole
CID 174271172
4-phenyl-9-[2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 167032359
1-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[c]carbazole
CID 155473781
4-[4-dibenzothiophen-3-yl-6-[2-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 165107113

Frequently Asked Questions

What is the IUPAC name of 8-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The IUPAC name of 8-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 170369867) is 8-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.
What is the SMILES notation for 8-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The canonical SMILES for 8-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is c1ccc(-c2cccc(-c3nc(-c4cccc5c4c4ccccc4n5-c4ccccc4)nc(N4c5ccccc5-c5cccc6cccc4c56)n3)c2)cc1.
What is the InChIKey of 8-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The InChIKey is PEPPSQCFDINTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5/c1-3-15-32(16-4-1)34-19-11-20-35(31-34)47-50-48(40-26-14-30-44-46(40)39-24-8-10-28-42(39)53(44)36-21-5-2-6-22-36)52-49(51-47)54-41-27-9-7-23-37(41)38-25-12-17-33-18-13-29-43(54)45(33)38/h1-31H.
What are the key properties of 8-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
8-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 689.82 g/mol, XLogP of 12.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 170369867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).