5'-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]

C67H40 — CID 140962135

About 5'-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]

5'-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene] (PubChem CID 140962135) has the molecular formula C67H40 and a molecular weight of 845.06 g/mol. Its IUPAC name is 5'-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene].

Molecular Properties

• Compound Name: 5'-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]
• PubChem CID: 140962135
• Molecular Formula: C67H40
• Molecular Weight: 845.06 g/mol
• Exact Mass: 844.31
• IUPAC Name: 5'-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]
• SMILES: c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3ccc4c5c(c6ccccc6c4c3)-c3ccc4ccccc4c3C53c4ccccc4-c4ccccc43)c3ccccc23)c1
• InChI: InChI=1S/C67H40/c1-2-18-43-38-45(33-32-41(43)16-1)44-19-15-20-46(39-44)62-53-26-7-9-28-55(53)63(56-29-10-8-27-54(56)62)47-35-36-57-59(40-47)49-22-5-6-25-52(49)64-58-37-34-42-17-3-4-21-48(42)65(58)67(66(57)64)60-30-13-11-23-50(60)51-24-12-14-31-61(51)67/h1-40H
• InChIKey: LKRGQQJKNJZKIR-UHFFFAOYSA-N
• XLogP: 17.95
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.06
LogP ≤ 5	17.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 5'-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]?

The IUPAC name of 5'-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene] (CID 140962135) is 5'-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene].

What is the SMILES notation for 5'-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]?

The canonical SMILES for 5'-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene] is c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3ccc4c5c(c6ccccc6c4c3)-c3ccc4ccccc4c3C53c4ccccc4-c4ccccc43)c3ccccc23)c1.

What is the InChIKey of 5'-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]?

The InChIKey is LKRGQQJKNJZKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H40/c1-2-18-43-38-45(33-32-41(43)16-1)44-19-15-20-46(39-44)62-53-26-7-9-28-55(53)63(56-29-10-8-27-54(56)62)47-35-36-57-59(40-47)49-22-5-6-25-52(49)64-58-37-34-42-17-3-4-21-48(42)65(58)67(66(57)64)60-30-13-11-23-50(60)51-24-12-14-31-61(51)67/h1-40H.

What are the key properties of 5'-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]?

5'-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene] has a molecular weight of 845.06 g/mol, XLogP of 17.95, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene] is sourced from PubChem (CID 140962135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).