1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-[(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)methyl]phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran

C51H32O — CID 171451715

About 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-[(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)methyl]phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-[(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)methyl]phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 171451715) has the molecular formula C51H32O and a molecular weight of 691.00 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-[(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)methyl]phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-[(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)methyl]phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 171451715
• Molecular Formula: C51H32O
• Molecular Weight: 691.00 g/mol
• Exact Mass: 690.43
• IUPAC Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-[(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)methyl]phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c4oc5c6c([2H])c([2H])c([2H])c([2H])c6c([2H])c([2H])c5c4c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1Cc1c([2H])c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2c1[2H]
• InChI: InChI=1S/C51H32O/c1-3-11-39-34(9-1)23-24-36-20-19-33(30-46(36)39)29-32-17-21-37(22-18-32)49-41-13-5-7-15-43(41)50(44-16-8-6-14-42(44)49)38-26-28-48-47(31-38)45-27-25-35-10-2-4-12-40(35)51(45)52-48/h1-28,30-31H,29H2/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,30D,31D
• InChIKey: CHKHKLVJLDQOGS-FDKYYHIVSA-N
• XLogP: 14.28
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.00
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-[(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)methyl]phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-[(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)methyl]phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 171451715) is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-[(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)methyl]phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

What is the SMILES notation for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-[(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)methyl]phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The canonical SMILES for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-[(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)methyl]phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c4oc5c6c([2H])c([2H])c([2H])c([2H])c6c([2H])c([2H])c5c4c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1Cc1c([2H])c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2c1[2H].

What is the InChIKey of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-[(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)methyl]phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The InChIKey is CHKHKLVJLDQOGS-FDKYYHIVSA-N. The full InChI is InChI=1S/C51H32O/c1-3-11-39-34(9-1)23-24-36-20-19-33(30-46(36)39)29-32-17-21-37(22-18-32)49-41-13-5-7-15-43(41)50(44-16-8-6-14-42(44)49)38-26-28-48-47(31-38)45-27-25-35-10-2-4-12-40(35)51(45)52-48/h1-28,30-31H,29H2/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,30D,31D.

What are the key properties of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-[(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)methyl]phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-[(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)methyl]phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 691.00 g/mol, XLogP of 14.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-[(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)methyl]phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 171451715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).