5-(2,6-diphenylpyrimidin-4-yl)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)-2-pyrido[3,2-b]indol-5-ylbenzene-1,3-diamine

C61H48N6 — CID 135131209

About 5-(2,6-diphenylpyrimidin-4-yl)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)-2-pyrido[3,2-b]indol-5-ylbenzene-1,3-diamine

5-(2,6-diphenylpyrimidin-4-yl)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)-2-pyrido[3,2-b]indol-5-ylbenzene-1,3-diamine (PubChem CID 135131209) has the molecular formula C61H48N6 and a molecular weight of 865.10 g/mol. Its IUPAC name is 5-(2,6-diphenylpyrimidin-4-yl)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)-2-pyrido[3,2-b]indol-5-ylbenzene-1,3-diamine.

Molecular Properties

• Compound Name: 5-(2,6-diphenylpyrimidin-4-yl)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)-2-pyrido[3,2-b]indol-5-ylbenzene-1,3-diamine
• PubChem CID: 135131209
• Molecular Formula: C61H48N6
• Molecular Weight: 865.10 g/mol
• Exact Mass: 864.39
• IUPAC Name: 5-(2,6-diphenylpyrimidin-4-yl)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)-2-pyrido[3,2-b]indol-5-ylbenzene-1,3-diamine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(N(c3ccc(C)cc3)c3ccc(C)cc3)c2-n2c3ccccc3c3ncccc32)cc1
• InChI: InChI=1S/C61H48N6/c1-41-21-29-48(30-22-41)65(49-31-23-42(2)24-32-49)57-38-47(54-40-53(45-14-7-5-8-15-45)63-61(64-54)46-16-9-6-10-17-46)39-58(66(50-33-25-43(3)26-34-50)51-35-27-44(4)28-36-51)60(57)67-55-19-12-11-18-52(55)59-56(67)20-13-37-62-59/h5-40H,1-4H3
• InChIKey: TUFGNCVOWSYPIQ-UHFFFAOYSA-N
• XLogP: 16.14
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.10
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-diphenylpyrimidin-4-yl)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)-2-pyrido[3,2-b]indol-5-ylbenzene-1,3-diamine?

The IUPAC name of 5-(2,6-diphenylpyrimidin-4-yl)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)-2-pyrido[3,2-b]indol-5-ylbenzene-1,3-diamine (CID 135131209) is 5-(2,6-diphenylpyrimidin-4-yl)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)-2-pyrido[3,2-b]indol-5-ylbenzene-1,3-diamine.

What is the SMILES notation for 5-(2,6-diphenylpyrimidin-4-yl)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)-2-pyrido[3,2-b]indol-5-ylbenzene-1,3-diamine?

The canonical SMILES for 5-(2,6-diphenylpyrimidin-4-yl)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)-2-pyrido[3,2-b]indol-5-ylbenzene-1,3-diamine is Cc1ccc(N(c2ccc(C)cc2)c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(N(c3ccc(C)cc3)c3ccc(C)cc3)c2-n2c3ccccc3c3ncccc32)cc1.

What is the InChIKey of 5-(2,6-diphenylpyrimidin-4-yl)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)-2-pyrido[3,2-b]indol-5-ylbenzene-1,3-diamine?

The InChIKey is TUFGNCVOWSYPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48N6/c1-41-21-29-48(30-22-41)65(49-31-23-42(2)24-32-49)57-38-47(54-40-53(45-14-7-5-8-15-45)63-61(64-54)46-16-9-6-10-17-46)39-58(66(50-33-25-43(3)26-34-50)51-35-27-44(4)28-36-51)60(57)67-55-19-12-11-18-52(55)59-56(67)20-13-37-62-59/h5-40H,1-4H3.

What are the key properties of 5-(2,6-diphenylpyrimidin-4-yl)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)-2-pyrido[3,2-b]indol-5-ylbenzene-1,3-diamine?

5-(2,6-diphenylpyrimidin-4-yl)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)-2-pyrido[3,2-b]indol-5-ylbenzene-1,3-diamine has a molecular weight of 865.10 g/mol, XLogP of 16.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-diphenylpyrimidin-4-yl)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)-2-pyrido[3,2-b]indol-5-ylbenzene-1,3-diamine is sourced from PubChem (CID 135131209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).