9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

C72H53N5 — CID 126730125

About 9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (PubChem CID 126730125) has the molecular formula C72H53N5 and a molecular weight of 988.25 g/mol. Its IUPAC name is 9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.

Molecular Properties

• Compound Name: 9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
• PubChem CID: 126730125
• Molecular Formula: C72H53N5
• Molecular Weight: 988.25 g/mol
• Exact Mass: 987.43
• IUPAC Name: 9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
• SMILES: Cc1cc(-c2ccc(-c3ccc(-n4c5ccc(N(c6ccccc6)c6ccccc6)cc5c5cc(N(c6ccccc6)c6ccccc6)ccc54)cc3)cc2)cc(C)c1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C72H53N5/c1-50-45-57(46-51(2)71(50)68-49-67(55-21-9-3-10-22-55)73-72(74-68)56-23-11-4-12-24-56)54-35-33-52(34-36-54)53-37-39-62(40-38-53)77-69-43-41-63(75(58-25-13-5-14-26-58)59-27-15-6-16-28-59)47-65(69)66-48-64(42-44-70(66)77)76(60-29-17-7-18-30-60)61-31-19-8-20-32-61/h3-49H,1-2H3
• InChIKey: NQPMFGWZOUBGNO-UHFFFAOYSA-N
• XLogP: 19.47
• TPSA: 37.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.25
LogP ≤ 5	19.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?

The IUPAC name of 9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (CID 126730125) is 9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.

What is the SMILES notation for 9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?

The canonical SMILES for 9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is Cc1cc(-c2ccc(-c3ccc(-n4c5ccc(N(c6ccccc6)c6ccccc6)cc5c5cc(N(c6ccccc6)c6ccccc6)ccc54)cc3)cc2)cc(C)c1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?

The InChIKey is NQPMFGWZOUBGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H53N5/c1-50-45-57(46-51(2)71(50)68-49-67(55-21-9-3-10-22-55)73-72(74-68)56-23-11-4-12-24-56)54-35-33-52(34-36-54)53-37-39-62(40-38-53)77-69-43-41-63(75(58-25-13-5-14-26-58)59-27-15-6-16-28-59)47-65(69)66-48-64(42-44-70(66)77)76(60-29-17-7-18-30-60)61-31-19-8-20-32-61/h3-49H,1-2H3.

What are the key properties of 9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?

9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine has a molecular weight of 988.25 g/mol, XLogP of 19.47, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is sourced from PubChem (CID 126730125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).