9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-2-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

C61H47N5 — CID 126730264

About 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-2-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-2-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (PubChem CID 126730264) has the molecular formula C61H47N5 and a molecular weight of 850.08 g/mol. Its IUPAC name is 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-2-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.

Molecular Properties

• Compound Name: 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-2-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
• PubChem CID: 126730264
• Molecular Formula: C61H47N5
• Molecular Weight: 850.08 g/mol
• Exact Mass: 849.38
• IUPAC Name: 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-2-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
• SMILES: Cc1ccccc1-c1cc(-c2ccc(-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)c(C)c2)nc(-c2ccccc2C)n1
• InChI: InChI=1S/C61H47N5/c1-42-20-16-18-30-52(42)57-41-56(62-61(63-57)53-31-19-17-21-43(53)2)45-32-35-58(44(3)38-45)66-59-36-33-50(64(46-22-8-4-9-23-46)47-24-10-5-11-25-47)39-54(59)55-40-51(34-37-60(55)66)65(48-26-12-6-13-27-48)49-28-14-7-15-29-49/h4-41H,1-3H3
• InChIKey: FQGMZSOKSWMJEB-UHFFFAOYSA-N
• XLogP: 16.44
• TPSA: 37.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.08
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-2-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?

The IUPAC name of 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-2-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (CID 126730264) is 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-2-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.

What is the SMILES notation for 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-2-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?

The canonical SMILES for 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-2-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is Cc1ccccc1-c1cc(-c2ccc(-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)c(C)c2)nc(-c2ccccc2C)n1.

What is the InChIKey of 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-2-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?

The InChIKey is FQGMZSOKSWMJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H47N5/c1-42-20-16-18-30-52(42)57-41-56(62-61(63-57)53-31-19-17-21-43(53)2)45-32-35-58(44(3)38-45)66-59-36-33-50(64(46-22-8-4-9-23-46)47-24-10-5-11-25-47)39-54(59)55-40-51(34-37-60(55)66)65(48-26-12-6-13-27-48)49-28-14-7-15-29-49/h4-41H,1-3H3.

What are the key properties of 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-2-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?

9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-2-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine has a molecular weight of 850.08 g/mol, XLogP of 16.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-2-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is sourced from PubChem (CID 126730264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).