3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole

C51H35N5 — CID 67950571

IUPAC3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole
SMILESC1=Cc2c(n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc23)CC1
InChIInChI=1S/C51H35N5/c1-4-14-34(15-5-1)49-52-50(35-16-6-2-7-17-35)54-51(53-49)36-24-28-40(29-25-36)56-46-23-13-11-21-42(46)44-33-38(27-31-48(44)56)37-26-30-47-43(32-37)41-20-10-12-22-45(41)55(47)39-18-8-3-9-19-39/h1-12,14-22,24-33H,13,23H2
InChIKeyXBWYHQPCMSQCIE-UHFFFAOYSA-N
MW717.88 g/mol
LogP12.54
Rot. Bonds6

About 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole

3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole (PubChem CID 67950571) has the molecular formula C51H35N5 and a molecular weight of 717.88 g/mol. Its IUPAC name is 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole
PubChem CID67950571
Molecular FormulaC51H35N5
Molecular Weight717.88 g/mol
Exact Mass717.29
IUPAC Name3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole
SMILESC1=Cc2c(n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc23)CC1
InChIInChI=1S/C51H35N5/c1-4-14-34(15-5-1)49-52-50(35-16-6-2-7-17-35)54-51(53-49)36-24-28-40(29-25-36)56-46-23-13-11-21-42(46)44-33-38(27-31-48(44)56)37-26-30-47-43(32-37)41-20-10-12-22-45(41)55(47)39-18-8-3-9-19-39/h1-12,14-22,24-33H,13,23H2
InChIKeyXBWYHQPCMSQCIE-UHFFFAOYSA-N
XLogP12.54
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.88
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole (CID 67950571) is 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole is C1=Cc2c(n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc23)CC1.
What is the InChIKey of 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole?
The InChIKey is XBWYHQPCMSQCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N5/c1-4-14-34(15-5-1)49-52-50(35-16-6-2-7-17-35)54-51(53-49)36-24-28-40(29-25-36)56-46-23-13-11-21-42(46)44-33-38(27-31-48(44)56)37-26-30-47-43(32-37)41-20-10-12-22-45(41)55(47)39-18-8-3-9-19-39/h1-12,14-22,24-33H,13,23H2.
What are the key properties of 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole?
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole has a molecular weight of 717.88 g/mol, XLogP of 12.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 67950571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).