5-[2-(3-isocyanocarbazol-9-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole

C74H42N12 — CID 164791660

About 5-[2-(3-isocyanocarbazol-9-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole

5-[2-(3-isocyanocarbazol-9-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole (PubChem CID 164791660) has the molecular formula C74H42N12 and a molecular weight of 1099.23 g/mol. Its IUPAC name is 5-[2-(3-isocyanocarbazol-9-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 5-[2-(3-isocyanocarbazol-9-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole
• PubChem CID: 164791660
• Molecular Formula: C74H42N12
• Molecular Weight: 1099.23 g/mol
• Exact Mass: 1098.37
• IUPAC Name: 5-[2-(3-isocyanocarbazol-9-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1c(-n2c3ccccc3c3ncccc32)c(-n2c3ccccc3c3ncccc32)c(-n2c3ccccc3c3ncccc32)c(-n2c3ccccc3c3ncccc32)c1-n1c2ccccc2c2ncccc21
• InChI: InChI=1S/C74H42N12/c1-75-44-36-37-58-51(43-44)45-19-2-8-25-52(45)81(58)69-70(82-53-26-9-3-20-46(53)64-59(82)31-14-38-76-64)72(84-55-28-11-5-22-48(55)66-61(84)33-16-40-78-66)74(86-57-30-13-7-24-50(57)68-63(86)35-18-42-80-68)73(85-56-29-12-6-23-49(56)67-62(85)34-17-41-79-67)71(69)83-54-27-10-4-21-47(54)65-60(83)32-15-39-77-65/h2-43H
• InChIKey: GSQXNJUAQYSFNK-UHFFFAOYSA-N
• XLogP: 17.79
• TPSA: 98.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.23
LogP ≤ 5	17.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-isocyanocarbazol-9-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole?

The IUPAC name of 5-[2-(3-isocyanocarbazol-9-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole (CID 164791660) is 5-[2-(3-isocyanocarbazol-9-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole.

What is the SMILES notation for 5-[2-(3-isocyanocarbazol-9-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole?

The canonical SMILES for 5-[2-(3-isocyanocarbazol-9-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1c(-n2c3ccccc3c3ncccc32)c(-n2c3ccccc3c3ncccc32)c(-n2c3ccccc3c3ncccc32)c(-n2c3ccccc3c3ncccc32)c1-n1c2ccccc2c2ncccc21.

What is the InChIKey of 5-[2-(3-isocyanocarbazol-9-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole?

The InChIKey is GSQXNJUAQYSFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H42N12/c1-75-44-36-37-58-51(43-44)45-19-2-8-25-52(45)81(58)69-70(82-53-26-9-3-20-46(53)64-59(82)31-14-38-76-64)72(84-55-28-11-5-22-48(55)66-61(84)33-16-40-78-66)74(86-57-30-13-7-24-50(57)68-63(86)35-18-42-80-68)73(85-56-29-12-6-23-49(56)67-62(85)34-17-41-79-67)71(69)83-54-27-10-4-21-47(54)65-60(83)32-15-39-77-65/h2-43H.

What are the key properties of 5-[2-(3-isocyanocarbazol-9-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole?

5-[2-(3-isocyanocarbazol-9-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole has a molecular weight of 1099.23 g/mol, XLogP of 17.79, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-isocyanocarbazol-9-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole is sourced from PubChem (CID 164791660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).