9-[4-(3-isocyanophenyl)-5-(2-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-2-pyrimidin-2-ylcarbazole

C44H26N8 — CID 153486503

About 9-[4-(3-isocyanophenyl)-5-(2-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-2-pyrimidin-2-ylcarbazole

9-[4-(3-isocyanophenyl)-5-(2-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-2-pyrimidin-2-ylcarbazole (PubChem CID 153486503) has the molecular formula C44H26N8 and a molecular weight of 666.75 g/mol. Its IUPAC name is 9-[4-(3-isocyanophenyl)-5-(2-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-2-pyrimidin-2-ylcarbazole.

Molecular Properties

• Compound Name: 9-[4-(3-isocyanophenyl)-5-(2-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-2-pyrimidin-2-ylcarbazole
• PubChem CID: 153486503
• Molecular Formula: C44H26N8
• Molecular Weight: 666.75 g/mol
• Exact Mass: 666.23
• IUPAC Name: 9-[4-(3-isocyanophenyl)-5-(2-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-2-pyrimidin-2-ylcarbazole
• SMILES: [C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4ccc(-c5ncccn5)cc43)ncc2-n2c3ccccc3c3ccc(-c4ncccn4)cc32)c1
• InChI: InChI=1S/C44H26N8/c1-45-31-10-6-9-28(23-31)36-26-42(52-38-14-5-3-12-33(38)35-18-16-30(25-40(35)52)44-48-21-8-22-49-44)50-27-41(36)51-37-13-4-2-11-32(37)34-17-15-29(24-39(34)51)43-46-19-7-20-47-43/h2-27H
• InChIKey: OGDQTYQSRPUVJD-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 78.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.75
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(3-isocyanophenyl)-5-(2-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-2-pyrimidin-2-ylcarbazole?

The IUPAC name of 9-[4-(3-isocyanophenyl)-5-(2-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-2-pyrimidin-2-ylcarbazole (CID 153486503) is 9-[4-(3-isocyanophenyl)-5-(2-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-2-pyrimidin-2-ylcarbazole.

What is the SMILES notation for 9-[4-(3-isocyanophenyl)-5-(2-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-2-pyrimidin-2-ylcarbazole?

The canonical SMILES for 9-[4-(3-isocyanophenyl)-5-(2-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-2-pyrimidin-2-ylcarbazole is [C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4ccc(-c5ncccn5)cc43)ncc2-n2c3ccccc3c3ccc(-c4ncccn4)cc32)c1.

What is the InChIKey of 9-[4-(3-isocyanophenyl)-5-(2-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-2-pyrimidin-2-ylcarbazole?

The InChIKey is OGDQTYQSRPUVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N8/c1-45-31-10-6-9-28(23-31)36-26-42(52-38-14-5-3-12-33(38)35-18-16-30(25-40(35)52)44-48-21-8-22-49-44)50-27-41(36)51-37-13-4-2-11-32(37)34-17-15-29(24-39(34)51)43-46-19-7-20-47-43/h2-27H.

What are the key properties of 9-[4-(3-isocyanophenyl)-5-(2-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-2-pyrimidin-2-ylcarbazole?

9-[4-(3-isocyanophenyl)-5-(2-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-2-pyrimidin-2-ylcarbazole has a molecular weight of 666.75 g/mol, XLogP of 10.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(3-isocyanophenyl)-5-(2-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-2-pyrimidin-2-ylcarbazole is sourced from PubChem (CID 153486503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).