10-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-7-phenylbenzo[c]carbazole

C46H29N — CID 176777772

About 10-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-7-phenylbenzo[c]carbazole

10-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-7-phenylbenzo[c]carbazole (PubChem CID 176777772) has the molecular formula C46H29N and a molecular weight of 603.79 g/mol. Its IUPAC name is 10-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-7-phenylbenzo[c]carbazole.

Molecular Properties

• Compound Name: 10-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-7-phenylbenzo[c]carbazole
• PubChem CID: 176777772
• Molecular Formula: C46H29N
• Molecular Weight: 603.79 g/mol
• Exact Mass: 603.28
• IUPAC Name: 10-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-7-phenylbenzo[c]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4c(c3)c3c5ccccc5ccc3n4-c3ccccc3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H]
• InChI: InChI=1S/C46H29N/c1-2-15-35(16-3-1)47-42-26-25-34(29-41(42)46-36-17-7-6-13-31(36)24-27-43(46)47)45-39-20-10-8-18-37(39)44(38-19-9-11-21-40(38)45)33-23-22-30-12-4-5-14-32(30)28-33/h1-29H/i8D,9D,10D,11D,18D,19D,20D,21D
• InChIKey: NPAFQZPCVHDZMG-SFPGZYBVSA-N
• XLogP: 12.73
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.79
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-7-phenylbenzo[c]carbazole?

The IUPAC name of 10-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-7-phenylbenzo[c]carbazole (CID 176777772) is 10-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-7-phenylbenzo[c]carbazole.

What is the SMILES notation for 10-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-7-phenylbenzo[c]carbazole?

The canonical SMILES for 10-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-7-phenylbenzo[c]carbazole is [2H]c1c([2H])c([2H])c2c(-c3ccc4c(c3)c3c5ccccc5ccc3n4-c3ccccc3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H].

What is the InChIKey of 10-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-7-phenylbenzo[c]carbazole?

The InChIKey is NPAFQZPCVHDZMG-SFPGZYBVSA-N. The full InChI is InChI=1S/C46H29N/c1-2-15-35(16-3-1)47-42-26-25-34(29-41(42)46-36-17-7-6-13-31(36)24-27-43(46)47)45-39-20-10-8-18-37(39)44(38-19-9-11-21-40(38)45)33-23-22-30-12-4-5-14-32(30)28-33/h1-29H/i8D,9D,10D,11D,18D,19D,20D,21D.

What are the key properties of 10-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-7-phenylbenzo[c]carbazole?

10-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-7-phenylbenzo[c]carbazole has a molecular weight of 603.79 g/mol, XLogP of 12.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-7-phenylbenzo[c]carbazole is sourced from PubChem (CID 176777772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).