1,2,3,4,5,8,9,11-octadeuterio-10-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-6,7,7-trimethylbenzo[a]phenalene

C46H32 — CID 171045290

About 1,2,3,4,5,8,9,11-octadeuterio-10-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-6,7,7-trimethylbenzo[a]phenalene

1,2,3,4,5,8,9,11-octadeuterio-10-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-6,7,7-trimethylbenzo[a]phenalene (PubChem CID 171045290) has the molecular formula C46H32 and a molecular weight of 607.90 g/mol. Its IUPAC name is 1,2,3,4,5,8,9,11-octadeuterio-10-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-6,7,7-trimethylbenzo[a]phenalene.

Molecular Properties

• Compound Name: 1,2,3,4,5,8,9,11-octadeuterio-10-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-6,7,7-trimethylbenzo[a]phenalene
• PubChem CID: 171045290
• Molecular Formula: C46H32
• Molecular Weight: 607.90 g/mol
• Exact Mass: 607.39
• IUPAC Name: 1,2,3,4,5,8,9,11-octadeuterio-10-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-6,7,7-trimethylbenzo[a]phenalene
• SMILES: [2H]c1c([2H])c2c(c([2H])c1-c1c([2H])c([2H])c([2H])c3c(-c4c([2H])c([2H])c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c4c5c67)c([2H])c([2H])c([2H])c13)-c1c([2H])c([2H])c([2H])c3c([2H])c([2H])c(C)c(c13)C2(C)C
• InChI: InChI=1S/C46H32/c1-27-16-17-30-10-5-15-38-40-26-32(22-25-41(40)46(2,3)45(27)44(30)38)33-11-6-13-35-34(33)12-7-14-36(35)37-23-20-31-19-18-28-8-4-9-29-21-24-39(37)43(31)42(28)29/h4-26H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D
• InChIKey: PHCYPYOBQVZRED-NZXCZGDFSA-N
• XLogP: 12.84
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.90
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,8,9,11-octadeuterio-10-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-6,7,7-trimethylbenzo[a]phenalene?

The IUPAC name of 1,2,3,4,5,8,9,11-octadeuterio-10-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-6,7,7-trimethylbenzo[a]phenalene (CID 171045290) is 1,2,3,4,5,8,9,11-octadeuterio-10-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-6,7,7-trimethylbenzo[a]phenalene.

What is the SMILES notation for 1,2,3,4,5,8,9,11-octadeuterio-10-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-6,7,7-trimethylbenzo[a]phenalene?

The canonical SMILES for 1,2,3,4,5,8,9,11-octadeuterio-10-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-6,7,7-trimethylbenzo[a]phenalene is [2H]c1c([2H])c2c(c([2H])c1-c1c([2H])c([2H])c([2H])c3c(-c4c([2H])c([2H])c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c4c5c67)c([2H])c([2H])c([2H])c13)-c1c([2H])c([2H])c([2H])c3c([2H])c([2H])c(C)c(c13)C2(C)C.

What is the InChIKey of 1,2,3,4,5,8,9,11-octadeuterio-10-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-6,7,7-trimethylbenzo[a]phenalene?

The InChIKey is PHCYPYOBQVZRED-NZXCZGDFSA-N. The full InChI is InChI=1S/C46H32/c1-27-16-17-30-10-5-15-38-40-26-32(22-25-41(40)46(2,3)45(27)44(30)38)33-11-6-13-35-34(33)12-7-14-36(35)37-23-20-31-19-18-28-8-4-9-29-21-24-39(37)43(31)42(28)29/h4-26H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D.

What are the key properties of 1,2,3,4,5,8,9,11-octadeuterio-10-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-6,7,7-trimethylbenzo[a]phenalene?

1,2,3,4,5,8,9,11-octadeuterio-10-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-6,7,7-trimethylbenzo[a]phenalene has a molecular weight of 607.90 g/mol, XLogP of 12.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,8,9,11-octadeuterio-10-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-6,7,7-trimethylbenzo[a]phenalene is sourced from PubChem (CID 171045290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).