9-[3-[1-[3-(2-methylphenyl)-2-pyridinyl]ethenyl]-5-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]pyrido[2,3-b]indole

C63H41N5S — CID 163661435

About 9-[3-[1-[3-(2-methylphenyl)-2-pyridinyl]ethenyl]-5-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]pyrido[2,3-b]indole

9-[3-[1-[3-(2-methylphenyl)-2-pyridinyl]ethenyl]-5-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]pyrido[2,3-b]indole (PubChem CID 163661435) has the molecular formula C63H41N5S and a molecular weight of 900.12 g/mol. Its IUPAC name is 9-[3-[1-[3-(2-methylphenyl)-2-pyridinyl]ethenyl]-5-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]pyrido[2,3-b]indole.

Molecular Properties

• Compound Name: 9-[3-[1-[3-(2-methylphenyl)-2-pyridinyl]ethenyl]-5-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]pyrido[2,3-b]indole
• PubChem CID: 163661435
• Molecular Formula: C63H41N5S
• Molecular Weight: 900.12 g/mol
• Exact Mass: 899.31
• IUPAC Name: 9-[3-[1-[3-(2-methylphenyl)-2-pyridinyl]ethenyl]-5-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]pyrido[2,3-b]indole
• SMILES: C=C(c1cc(-c2cc(-c3ccc(-c4cc5sc6ccccc6c5c5ccccc45)cc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3cccnc32)c1)c1ncccc1-c1ccccc1C
• InChI: InChI=1S/C63H41N5S/c1-39-16-6-7-19-47(39)51-24-14-32-64-61(51)40(2)44-34-45(36-46(35-44)68-57-26-12-10-21-49(57)52-25-15-33-65-63(52)68)56-38-55(66-62(67-56)43-17-4-3-5-18-43)42-30-28-41(29-31-42)54-37-59-60(50-22-9-8-20-48(50)54)53-23-11-13-27-58(53)69-59/h3-38H,2H2,1H3
• InChIKey: IUTCGIWCCXBCKN-UHFFFAOYSA-N
• XLogP: 16.59
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.12
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[3-[1-[3-(2-methylphenyl)-2-pyridinyl]ethenyl]-5-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]pyrido[2,3-b]indole?

The IUPAC name of 9-[3-[1-[3-(2-methylphenyl)-2-pyridinyl]ethenyl]-5-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]pyrido[2,3-b]indole (CID 163661435) is 9-[3-[1-[3-(2-methylphenyl)-2-pyridinyl]ethenyl]-5-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]pyrido[2,3-b]indole.

What is the SMILES notation for 9-[3-[1-[3-(2-methylphenyl)-2-pyridinyl]ethenyl]-5-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]pyrido[2,3-b]indole?

The canonical SMILES for 9-[3-[1-[3-(2-methylphenyl)-2-pyridinyl]ethenyl]-5-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]pyrido[2,3-b]indole is C=C(c1cc(-c2cc(-c3ccc(-c4cc5sc6ccccc6c5c5ccccc45)cc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3cccnc32)c1)c1ncccc1-c1ccccc1C.

What is the InChIKey of 9-[3-[1-[3-(2-methylphenyl)-2-pyridinyl]ethenyl]-5-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]pyrido[2,3-b]indole?

The InChIKey is IUTCGIWCCXBCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N5S/c1-39-16-6-7-19-47(39)51-24-14-32-64-61(51)40(2)44-34-45(36-46(35-44)68-57-26-12-10-21-49(57)52-25-15-33-65-63(52)68)56-38-55(66-62(67-56)43-17-4-3-5-18-43)42-30-28-41(29-31-42)54-37-59-60(50-22-9-8-20-48(50)54)53-23-11-13-27-58(53)69-59/h3-38H,2H2,1H3.

What are the key properties of 9-[3-[1-[3-(2-methylphenyl)-2-pyridinyl]ethenyl]-5-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]pyrido[2,3-b]indole?

9-[3-[1-[3-(2-methylphenyl)-2-pyridinyl]ethenyl]-5-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]pyrido[2,3-b]indole has a molecular weight of 900.12 g/mol, XLogP of 16.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[1-[3-(2-methylphenyl)-2-pyridinyl]ethenyl]-5-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]pyrido[2,3-b]indole is sourced from PubChem (CID 163661435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).