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

C61H47N5 — CID 126730276

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

9-[4-(2,6-diphenylpyrimidin-4-yl)-3-methylphenyl]-6-N,6-N-bis(4-methylphenyl)-3-N,3-N-diphenylcarbazole-3,6-diamine (PubChem CID 126730276) has the molecular formula C61H47N5 and a molecular weight of 850.08 g/mol. Its IUPAC name is 9-[4-(2,6-diphenylpyrimidin-4-yl)-3-methylphenyl]-6-N,6-N-bis(4-methylphenyl)-3-N,3-N-diphenylcarbazole-3,6-diamine.

Molecular Properties

• Compound Name: 9-[4-(2,6-diphenylpyrimidin-4-yl)-3-methylphenyl]-6-N,6-N-bis(4-methylphenyl)-3-N,3-N-diphenylcarbazole-3,6-diamine
• PubChem CID: 126730276
• Molecular Formula: C61H47N5
• Molecular Weight: 850.08 g/mol
• Exact Mass: 849.38
• IUPAC Name: 9-[4-(2,6-diphenylpyrimidin-4-yl)-3-methylphenyl]-6-N,6-N-bis(4-methylphenyl)-3-N,3-N-diphenylcarbazole-3,6-diamine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)c2cc(N(c4ccccc4)c4ccccc4)ccc2n3-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c(C)c2)cc1
• InChI: InChI=1S/C61H47N5/c1-42-24-28-49(29-25-42)65(50-30-26-43(2)27-31-50)53-34-37-60-56(40-53)55-39-52(64(47-20-12-6-13-21-47)48-22-14-7-15-23-48)33-36-59(55)66(60)51-32-35-54(44(3)38-51)58-41-57(45-16-8-4-9-17-45)62-61(63-58)46-18-10-5-11-19-46/h4-41H,1-3H3
• InChIKey: STEFTRUSMTUHRL-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-diphenylpyrimidin-4-yl)-3-methylphenyl]-6-N,6-N-bis(4-methylphenyl)-3-N,3-N-diphenylcarbazole-3,6-diamine?

The IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)-3-methylphenyl]-6-N,6-N-bis(4-methylphenyl)-3-N,3-N-diphenylcarbazole-3,6-diamine (CID 126730276) is 9-[4-(2,6-diphenylpyrimidin-4-yl)-3-methylphenyl]-6-N,6-N-bis(4-methylphenyl)-3-N,3-N-diphenylcarbazole-3,6-diamine.

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

The canonical SMILES for 9-[4-(2,6-diphenylpyrimidin-4-yl)-3-methylphenyl]-6-N,6-N-bis(4-methylphenyl)-3-N,3-N-diphenylcarbazole-3,6-diamine is Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)c2cc(N(c4ccccc4)c4ccccc4)ccc2n3-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c(C)c2)cc1.

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

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

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

9-[4-(2,6-diphenylpyrimidin-4-yl)-3-methylphenyl]-6-N,6-N-bis(4-methylphenyl)-3-N,3-N-diphenylcarbazole-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-diphenylpyrimidin-4-yl)-3-methylphenyl]-6-N,6-N-bis(4-methylphenyl)-3-N,3-N-diphenylcarbazole-3,6-diamine is sourced from PubChem (CID 126730276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).