2-N,4-N-diphenyl-6-[2-(N-phenylanilino)carbazol-9-yl]-2-N,4-N-bis(9-phenylcarbazol-3-yl)pyrimidine-2,4-diamine

C76H52N8 — CID 126631523

IUPAC2-N,4-N-diphenyl-6-[2-(N-phenylanilino)carbazol-9-yl]-2-N,4-N-bis(9-phenylcarbazol-3-yl)pyrimidine-2,4-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c4ccccc4n(-c4cc(N(c5ccccc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)nc(N(c5ccccc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)c3c2)cc1
InChIInChI=1S/C76H52N8/c1-7-25-53(26-8-1)79(54-27-9-2-10-28-54)61-43-46-65-62-37-19-24-42-70(62)84(73(65)51-61)75-52-74(80(55-29-11-3-12-30-55)59-44-47-71-66(49-59)63-38-20-22-40-68(63)82(71)57-33-15-5-16-34-57)77-76(78-75)81(56-31-13-4-14-32-56)60-45-48-72-67(50-60)64-39-21-23-41-69(64)83(72)58-35-17-6-18-36-58/h1-52H
InChIKeyIARUVWMMNCZVIH-UHFFFAOYSA-N
MW1077.31 g/mol
LogP20.18
Rot. Bonds12

About 2-N,4-N-diphenyl-6-[2-(N-phenylanilino)carbazol-9-yl]-2-N,4-N-bis(9-phenylcarbazol-3-yl)pyrimidine-2,4-diamine

2-N,4-N-diphenyl-6-[2-(N-phenylanilino)carbazol-9-yl]-2-N,4-N-bis(9-phenylcarbazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 126631523) has the molecular formula C76H52N8 and a molecular weight of 1077.31 g/mol. Its IUPAC name is 2-N,4-N-diphenyl-6-[2-(N-phenylanilino)carbazol-9-yl]-2-N,4-N-bis(9-phenylcarbazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-diphenyl-6-[2-(N-phenylanilino)carbazol-9-yl]-2-N,4-N-bis(9-phenylcarbazol-3-yl)pyrimidine-2,4-diamine
PubChem CID126631523
Molecular FormulaC76H52N8
Molecular Weight1077.31 g/mol
Exact Mass1076.43
IUPAC Name2-N,4-N-diphenyl-6-[2-(N-phenylanilino)carbazol-9-yl]-2-N,4-N-bis(9-phenylcarbazol-3-yl)pyrimidine-2,4-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c4ccccc4n(-c4cc(N(c5ccccc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)nc(N(c5ccccc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)c3c2)cc1
InChIInChI=1S/C76H52N8/c1-7-25-53(26-8-1)79(54-27-9-2-10-28-54)61-43-46-65-62-37-19-24-42-70(62)84(73(65)51-61)75-52-74(80(55-29-11-3-12-30-55)59-44-47-71-66(49-59)63-38-20-22-40-68(63)82(71)57-33-15-5-16-34-57)77-76(78-75)81(56-31-13-4-14-32-56)60-45-48-72-67(50-60)64-39-21-23-41-69(64)83(72)58-35-17-6-18-36-58/h1-52H
InChIKeyIARUVWMMNCZVIH-UHFFFAOYSA-N
XLogP20.18
TPSA50.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.31
LogP ≤ 520.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-diphenyl-6-[2-(N-phenylanilino)carbazol-9-yl]-2-N,4-N-bis(9-phenylcarbazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-diphenyl-6-[2-(N-phenylanilino)carbazol-9-yl]-2-N,4-N-bis(9-phenylcarbazol-3-yl)pyrimidine-2,4-diamine (CID 126631523) is 2-N,4-N-diphenyl-6-[2-(N-phenylanilino)carbazol-9-yl]-2-N,4-N-bis(9-phenylcarbazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-diphenyl-6-[2-(N-phenylanilino)carbazol-9-yl]-2-N,4-N-bis(9-phenylcarbazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-diphenyl-6-[2-(N-phenylanilino)carbazol-9-yl]-2-N,4-N-bis(9-phenylcarbazol-3-yl)pyrimidine-2,4-diamine is c1ccc(N(c2ccccc2)c2ccc3c4ccccc4n(-c4cc(N(c5ccccc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)nc(N(c5ccccc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)c3c2)cc1.
What is the InChIKey of 2-N,4-N-diphenyl-6-[2-(N-phenylanilino)carbazol-9-yl]-2-N,4-N-bis(9-phenylcarbazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is IARUVWMMNCZVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H52N8/c1-7-25-53(26-8-1)79(54-27-9-2-10-28-54)61-43-46-65-62-37-19-24-42-70(62)84(73(65)51-61)75-52-74(80(55-29-11-3-12-30-55)59-44-47-71-66(49-59)63-38-20-22-40-68(63)82(71)57-33-15-5-16-34-57)77-76(78-75)81(56-31-13-4-14-32-56)60-45-48-72-67(50-60)64-39-21-23-41-69(64)83(72)58-35-17-6-18-36-58/h1-52H.
What are the key properties of 2-N,4-N-diphenyl-6-[2-(N-phenylanilino)carbazol-9-yl]-2-N,4-N-bis(9-phenylcarbazol-3-yl)pyrimidine-2,4-diamine?
2-N,4-N-diphenyl-6-[2-(N-phenylanilino)carbazol-9-yl]-2-N,4-N-bis(9-phenylcarbazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 1077.31 g/mol, XLogP of 20.18, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-diphenyl-6-[2-(N-phenylanilino)carbazol-9-yl]-2-N,4-N-bis(9-phenylcarbazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 126631523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).