9-phenyl-3-[6-(9-phenylcarbazol-3-yl)-2-(4-pyridin-3-ylphenyl)benzotriazol-4-yl]carbazole

C53H34N6 — CID 90340166

IUPAC9-phenyl-3-[6-(9-phenylcarbazol-3-yl)-2-(4-pyridin-3-ylphenyl)benzotriazol-4-yl]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5nn(-c6ccc(-c7cccnc7)cc6)nc5c4)ccc32)cc1
InChIInChI=1S/C53H34N6/c1-3-13-40(14-4-1)57-49-19-9-7-17-43(49)46-30-36(23-27-51(46)57)39-32-45(53-48(33-39)55-59(56-53)42-25-21-35(22-26-42)38-12-11-29-54-34-38)37-24-28-52-47(31-37)44-18-8-10-20-50(44)58(52)41-15-5-2-6-16-41/h1-34H
InChIKeyNBACKMYLTJQBBJ-UHFFFAOYSA-N
MW754.90 g/mol
LogP13.01
Rot. Bonds6

About 9-phenyl-3-[6-(9-phenylcarbazol-3-yl)-2-(4-pyridin-3-ylphenyl)benzotriazol-4-yl]carbazole

9-phenyl-3-[6-(9-phenylcarbazol-3-yl)-2-(4-pyridin-3-ylphenyl)benzotriazol-4-yl]carbazole (PubChem CID 90340166) has the molecular formula C53H34N6 and a molecular weight of 754.90 g/mol. Its IUPAC name is 9-phenyl-3-[6-(9-phenylcarbazol-3-yl)-2-(4-pyridin-3-ylphenyl)benzotriazol-4-yl]carbazole.

Molecular Properties

Compound Name9-phenyl-3-[6-(9-phenylcarbazol-3-yl)-2-(4-pyridin-3-ylphenyl)benzotriazol-4-yl]carbazole
PubChem CID90340166
Molecular FormulaC53H34N6
Molecular Weight754.90 g/mol
Exact Mass754.28
IUPAC Name9-phenyl-3-[6-(9-phenylcarbazol-3-yl)-2-(4-pyridin-3-ylphenyl)benzotriazol-4-yl]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5nn(-c6ccc(-c7cccnc7)cc6)nc5c4)ccc32)cc1
InChIInChI=1S/C53H34N6/c1-3-13-40(14-4-1)57-49-19-9-7-17-43(49)46-30-36(23-27-51(46)57)39-32-45(53-48(33-39)55-59(56-53)42-25-21-35(22-26-42)38-12-11-29-54-34-38)37-24-28-52-47(31-37)44-18-8-10-20-50(44)58(52)41-15-5-2-6-16-41/h1-34H
InChIKeyNBACKMYLTJQBBJ-UHFFFAOYSA-N
XLogP13.01
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.90
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-3-[6-(9-phenylcarbazol-3-yl)-2-(4-pyridin-3-ylphenyl)benzotriazol-4-yl]carbazole?
The IUPAC name of 9-phenyl-3-[6-(9-phenylcarbazol-3-yl)-2-(4-pyridin-3-ylphenyl)benzotriazol-4-yl]carbazole (CID 90340166) is 9-phenyl-3-[6-(9-phenylcarbazol-3-yl)-2-(4-pyridin-3-ylphenyl)benzotriazol-4-yl]carbazole.
What is the SMILES notation for 9-phenyl-3-[6-(9-phenylcarbazol-3-yl)-2-(4-pyridin-3-ylphenyl)benzotriazol-4-yl]carbazole?
The canonical SMILES for 9-phenyl-3-[6-(9-phenylcarbazol-3-yl)-2-(4-pyridin-3-ylphenyl)benzotriazol-4-yl]carbazole is c1ccc(-n2c3ccccc3c3cc(-c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5nn(-c6ccc(-c7cccnc7)cc6)nc5c4)ccc32)cc1.
What is the InChIKey of 9-phenyl-3-[6-(9-phenylcarbazol-3-yl)-2-(4-pyridin-3-ylphenyl)benzotriazol-4-yl]carbazole?
The InChIKey is NBACKMYLTJQBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N6/c1-3-13-40(14-4-1)57-49-19-9-7-17-43(49)46-30-36(23-27-51(46)57)39-32-45(53-48(33-39)55-59(56-53)42-25-21-35(22-26-42)38-12-11-29-54-34-38)37-24-28-52-47(31-37)44-18-8-10-20-50(44)58(52)41-15-5-2-6-16-41/h1-34H.
What are the key properties of 9-phenyl-3-[6-(9-phenylcarbazol-3-yl)-2-(4-pyridin-3-ylphenyl)benzotriazol-4-yl]carbazole?
9-phenyl-3-[6-(9-phenylcarbazol-3-yl)-2-(4-pyridin-3-ylphenyl)benzotriazol-4-yl]carbazole has a molecular weight of 754.90 g/mol, XLogP of 13.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-3-[6-(9-phenylcarbazol-3-yl)-2-(4-pyridin-3-ylphenyl)benzotriazol-4-yl]carbazole is sourced from PubChem (CID 90340166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).