1-[2,4-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-phenylphenyl]naphtho[2,3-b][1]benzofuran

C60H34O — CID 166019800

About 1-[2,4-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-phenylphenyl]naphtho[2,3-b][1]benzofuran

1-[2,4-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-phenylphenyl]naphtho[2,3-b][1]benzofuran (PubChem CID 166019800) has the molecular formula C60H34O and a molecular weight of 789.04 g/mol. Its IUPAC name is 1-[2,4-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-phenylphenyl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 1-[2,4-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-phenylphenyl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 166019800
• Molecular Formula: C60H34O
• Molecular Weight: 789.04 g/mol
• Exact Mass: 788.37
• IUPAC Name: 1-[2,4-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-phenylphenyl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4cc(-c5c([2H])c([2H])c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c8c([2H])c([2H])c5c6c78)c(-c5cccc6oc7cc8ccccc8cc7c56)cc4-c4ccccc4)c4c([2H])c([2H])c(c1[2H])c2c34
• InChI: InChI=1S/C60H34O/c1-2-9-35(10-3-1)49-33-52(46-17-8-18-54-60(46)53-31-42-11-4-5-12-43(42)32-55(53)61-54)51(45-28-24-41-22-20-37-14-7-16-39-26-30-48(45)59(41)57(37)39)34-50(49)44-27-23-40-21-19-36-13-6-15-38-25-29-47(44)58(40)56(36)38/h1-34H/i6D,7D,13D,14D,15D,16D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D
• InChIKey: BDFJXHZWLRJBHS-VKSUDUICSA-N
• XLogP: 17.20
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.04
LogP ≤ 5	17.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-phenylphenyl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 1-[2,4-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-phenylphenyl]naphtho[2,3-b][1]benzofuran (CID 166019800) is 1-[2,4-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-phenylphenyl]naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 1-[2,4-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-phenylphenyl]naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 1-[2,4-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-phenylphenyl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4cc(-c5c([2H])c([2H])c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c8c([2H])c([2H])c5c6c78)c(-c5cccc6oc7cc8ccccc8cc7c56)cc4-c4ccccc4)c4c([2H])c([2H])c(c1[2H])c2c34.

What is the InChIKey of 1-[2,4-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-phenylphenyl]naphtho[2,3-b][1]benzofuran?

The InChIKey is BDFJXHZWLRJBHS-VKSUDUICSA-N. The full InChI is InChI=1S/C60H34O/c1-2-9-35(10-3-1)49-33-52(46-17-8-18-54-60(46)53-31-42-11-4-5-12-43(42)32-55(53)61-54)51(45-28-24-41-22-20-37-14-7-16-39-26-30-48(45)59(41)57(37)39)34-50(49)44-27-23-40-21-19-36-13-6-15-38-25-29-47(44)58(40)56(36)38/h1-34H/i6D,7D,13D,14D,15D,16D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D.

What are the key properties of 1-[2,4-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-phenylphenyl]naphtho[2,3-b][1]benzofuran?

1-[2,4-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-phenylphenyl]naphtho[2,3-b][1]benzofuran has a molecular weight of 789.04 g/mol, XLogP of 17.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-phenylphenyl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 166019800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).