N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

C46H29NO — CID 171739429

About N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171739429) has the molecular formula C46H29NO and a molecular weight of 622.81 g/mol. Its IUPAC name is N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

• Compound Name: N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• PubChem CID: 171739429
• Molecular Formula: C46H29NO
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.29
• IUPAC Name: N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• SMILES: [2H]c1c([2H])c(N(c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1cc2ccccc2c2ccccc12
• InChI: InChI=1S/C46H29NO/c1-5-16-36-30(11-1)14-9-20-42(36)47(43-21-10-22-44-45(43)40-28-25-31-12-2-6-17-37(31)46(40)48-44)34-26-23-32(24-27-34)41-29-33-13-3-4-15-35(33)38-18-7-8-19-39(38)41/h1-29H/i1D,5D,9D,11D,14D,16D,20D,23D,24D,26D,27D
• InChIKey: HVQHBYLUWQZBMQ-BDCITGGMSA-N
• XLogP: 13.34
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	13.34
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 N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The IUPAC name of N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (CID 171739429) is N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

What is the SMILES notation for N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The canonical SMILES for N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is [2H]c1c([2H])c(N(c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1cc2ccccc2c2ccccc12.

What is the InChIKey of N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The InChIKey is HVQHBYLUWQZBMQ-BDCITGGMSA-N. The full InChI is InChI=1S/C46H29NO/c1-5-16-36-30(11-1)14-9-20-42(36)47(43-21-10-22-44-45(43)40-28-25-31-12-2-6-17-37(31)46(40)48-44)34-26-23-32(24-27-34)41-29-33-13-3-4-15-35(33)38-18-7-8-19-39(38)41/h1-29H/i1D,5D,9D,11D,14D,16D,20D,23D,24D,26D,27D.

What are the key properties of N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 622.81 g/mol, XLogP of 13.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171739429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).