12-[4-(6,7-dihydropyren-2-yl)-6-pyren-2-ylpyrimidin-2-yl]-5-naphthalen-2-ylindolo[3,2-c]carbazole

C64H38N4 — CID 163868894

About 12-[4-(6,7-dihydropyren-2-yl)-6-pyren-2-ylpyrimidin-2-yl]-5-naphthalen-2-ylindolo[3,2-c]carbazole

12-[4-(6,7-dihydropyren-2-yl)-6-pyren-2-ylpyrimidin-2-yl]-5-naphthalen-2-ylindolo[3,2-c]carbazole (PubChem CID 163868894) has the molecular formula C64H38N4 and a molecular weight of 863.04 g/mol. Its IUPAC name is 12-[4-(6,7-dihydropyren-2-yl)-6-pyren-2-ylpyrimidin-2-yl]-5-naphthalen-2-ylindolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 12-[4-(6,7-dihydropyren-2-yl)-6-pyren-2-ylpyrimidin-2-yl]-5-naphthalen-2-ylindolo[3,2-c]carbazole
• PubChem CID: 163868894
• Molecular Formula: C64H38N4
• Molecular Weight: 863.04 g/mol
• Exact Mass: 862.31
• IUPAC Name: 12-[4-(6,7-dihydropyren-2-yl)-6-pyren-2-ylpyrimidin-2-yl]-5-naphthalen-2-ylindolo[3,2-c]carbazole
• SMILES: C1=c2ccc3cc(-c4cc(-c5cc6ccc7cccc8ccc(c5)c6c78)nc(-n5c6ccccc6c6ccc7c(c8ccccc8n7-c7ccc8ccccc8c7)c65)n4)cc4ccc(c2c43)CC1
• InChI: InChI=1S/C64H38N4/c1-2-10-42-35-49(28-27-37(42)9-1)67-56-18-6-4-16-52(56)62-57(67)30-29-51-50-15-3-5-17-55(50)68(63(51)62)64-65-53(47-31-43-23-19-38-11-7-12-39-20-24-44(32-47)60(43)58(38)39)36-54(66-64)48-33-45-25-21-40-13-8-14-41-22-26-46(34-48)61(45)59(40)41/h1-7,9-13,15-36H,8,14H2
• InChIKey: PJBBXPVMRZCHNO-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.04
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[4-(6,7-dihydropyren-2-yl)-6-pyren-2-ylpyrimidin-2-yl]-5-naphthalen-2-ylindolo[3,2-c]carbazole?

The IUPAC name of 12-[4-(6,7-dihydropyren-2-yl)-6-pyren-2-ylpyrimidin-2-yl]-5-naphthalen-2-ylindolo[3,2-c]carbazole (CID 163868894) is 12-[4-(6,7-dihydropyren-2-yl)-6-pyren-2-ylpyrimidin-2-yl]-5-naphthalen-2-ylindolo[3,2-c]carbazole.

What is the SMILES notation for 12-[4-(6,7-dihydropyren-2-yl)-6-pyren-2-ylpyrimidin-2-yl]-5-naphthalen-2-ylindolo[3,2-c]carbazole?

The canonical SMILES for 12-[4-(6,7-dihydropyren-2-yl)-6-pyren-2-ylpyrimidin-2-yl]-5-naphthalen-2-ylindolo[3,2-c]carbazole is C1=c2ccc3cc(-c4cc(-c5cc6ccc7cccc8ccc(c5)c6c78)nc(-n5c6ccccc6c6ccc7c(c8ccccc8n7-c7ccc8ccccc8c7)c65)n4)cc4ccc(c2c43)CC1.

What is the InChIKey of 12-[4-(6,7-dihydropyren-2-yl)-6-pyren-2-ylpyrimidin-2-yl]-5-naphthalen-2-ylindolo[3,2-c]carbazole?

The InChIKey is PJBBXPVMRZCHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N4/c1-2-10-42-35-49(28-27-37(42)9-1)67-56-18-6-4-16-52(56)62-57(67)30-29-51-50-15-3-5-17-55(50)68(63(51)62)64-65-53(47-31-43-23-19-38-11-7-12-39-20-24-44(32-47)60(43)58(38)39)36-54(66-64)48-33-45-25-21-40-13-8-14-41-22-26-46(34-48)61(45)59(40)41/h1-7,9-13,15-36H,8,14H2.

What are the key properties of 12-[4-(6,7-dihydropyren-2-yl)-6-pyren-2-ylpyrimidin-2-yl]-5-naphthalen-2-ylindolo[3,2-c]carbazole?

12-[4-(6,7-dihydropyren-2-yl)-6-pyren-2-ylpyrimidin-2-yl]-5-naphthalen-2-ylindolo[3,2-c]carbazole has a molecular weight of 863.04 g/mol, XLogP of 15.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(6,7-dihydropyren-2-yl)-6-pyren-2-ylpyrimidin-2-yl]-5-naphthalen-2-ylindolo[3,2-c]carbazole is sourced from PubChem (CID 163868894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).