9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

C57H40N6 — CID 90211147

IUPAC9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc(N(c6ccccc6)c6ccccc6)cc5c5cc(N(c6ccccc6)c6ccccc6)ccc54)cc3)n2)cc1
InChIInChI=1S/C57H40N6/c1-7-19-41(20-8-1)55-58-56(42-21-9-2-10-22-42)60-57(59-55)43-31-33-48(34-32-43)63-53-37-35-49(61(44-23-11-3-12-24-44)45-25-13-4-14-26-45)39-51(53)52-40-50(36-38-54(52)63)62(46-27-15-5-16-28-46)47-29-17-6-18-30-47/h1-40H
InChIKeyFGOWOFSHJNQXGH-UHFFFAOYSA-N
MW808.99 g/mol
LogP14.91
Rot. Bonds10

About 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (PubChem CID 90211147) has the molecular formula C57H40N6 and a molecular weight of 808.99 g/mol. Its IUPAC name is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.

Molecular Properties

Compound Name9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
PubChem CID90211147
Molecular FormulaC57H40N6
Molecular Weight808.99 g/mol
Exact Mass808.33
IUPAC Name9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc(N(c6ccccc6)c6ccccc6)cc5c5cc(N(c6ccccc6)c6ccccc6)ccc54)cc3)n2)cc1
InChIInChI=1S/C57H40N6/c1-7-19-41(20-8-1)55-58-56(42-21-9-2-10-22-42)60-57(59-55)43-31-33-48(34-32-43)63-53-37-35-49(61(44-23-11-3-12-24-44)45-25-13-4-14-26-45)39-51(53)52-40-50(36-38-54(52)63)62(46-27-15-5-16-28-46)47-29-17-6-18-30-47/h1-40H
InChIKeyFGOWOFSHJNQXGH-UHFFFAOYSA-N
XLogP14.91
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.99
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The IUPAC name of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (CID 90211147) is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.
What is the SMILES notation for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The canonical SMILES for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc(N(c6ccccc6)c6ccccc6)cc5c5cc(N(c6ccccc6)c6ccccc6)ccc54)cc3)n2)cc1.
What is the InChIKey of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The InChIKey is FGOWOFSHJNQXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N6/c1-7-19-41(20-8-1)55-58-56(42-21-9-2-10-22-42)60-57(59-55)43-31-33-48(34-32-43)63-53-37-35-49(61(44-23-11-3-12-24-44)45-25-13-4-14-26-45)39-51(53)52-40-50(36-38-54(52)63)62(46-27-15-5-16-28-46)47-29-17-6-18-30-47/h1-40H.
What are the key properties of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine has a molecular weight of 808.99 g/mol, XLogP of 14.91, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is sourced from PubChem (CID 90211147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).