10-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole

C50H29NO — CID 171575652

About 10-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole

10-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole (PubChem CID 171575652) has the molecular formula C50H29NO and a molecular weight of 666.83 g/mol. Its IUPAC name is 10-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

• Compound Name: 10-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
• PubChem CID: 171575652
• Molecular Formula: C50H29NO
• Molecular Weight: 666.83 g/mol
• Exact Mass: 666.27
• IUPAC Name: 10-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3ccc4ccc5c(-c6ccc7c(c6)c6cc8c(cc6n7-c6ccccc6)oc6ccccc68)ccc6ccc3c4c65)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C50H29NO/c1-2-10-36(11-3-1)51-45-25-20-35(27-42(45)43-28-44-39-12-6-7-13-47(39)52-48(44)29-46(43)51)38-22-17-32-18-23-40-37(21-16-31-19-24-41(38)50(32)49(31)40)34-15-14-30-8-4-5-9-33(30)26-34/h1-29H/i4D,5D,8D,9D,14D,15D,26D
• InChIKey: HBNBTHXEVVPAPU-UGYBYQJQSA-N
• XLogP: 14.07
• TPSA: 18.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.83
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole?

The IUPAC name of 10-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole (CID 171575652) is 10-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole.

What is the SMILES notation for 10-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole?

The canonical SMILES for 10-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole is [2H]c1c([2H])c([2H])c2c([2H])c(-c3ccc4ccc5c(-c6ccc7c(c6)c6cc8c(cc6n7-c6ccccc6)oc6ccccc68)ccc6ccc3c4c65)c([2H])c([2H])c2c1[2H].

What is the InChIKey of 10-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole?

The InChIKey is HBNBTHXEVVPAPU-UGYBYQJQSA-N. The full InChI is InChI=1S/C50H29NO/c1-2-10-36(11-3-1)51-45-25-20-35(27-42(45)43-28-44-39-12-6-7-13-47(39)52-48(44)29-46(43)51)38-22-17-32-18-23-40-37(21-16-31-19-24-41(38)50(32)49(31)40)34-15-14-30-8-4-5-9-33(30)26-34/h1-29H/i4D,5D,8D,9D,14D,15D,26D.

What are the key properties of 10-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole?

10-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole has a molecular weight of 666.83 g/mol, XLogP of 14.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 171575652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).