22'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]

C67H40 — CID 140962518

About 22'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]

22'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene] (PubChem CID 140962518) has the molecular formula C67H40 and a molecular weight of 845.06 g/mol. Its IUPAC name is 22'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene].

Molecular Properties

• Compound Name: 22'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]
• PubChem CID: 140962518
• Molecular Formula: C67H40
• Molecular Weight: 845.06 g/mol
• Exact Mass: 844.31
• IUPAC Name: 22'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2cc(-c3c4ccccc4c(-c4ccc(-c5cccc6ccccc56)cc4)c4ccccc34)c3ccccc3c2-c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C67H40/c1-2-20-44-41(18-1)19-17-33-45(44)42-36-38-43(39-37-42)62-53-28-8-10-30-55(53)63(56-31-11-9-29-54(56)62)58-40-61-64(51-26-6-4-23-48(51)58)65-52-27-7-3-21-46(52)47-22-5-12-32-57(47)66(65)67(61)59-34-15-13-24-49(59)50-25-14-16-35-60(50)67/h1-40H
• InChIKey: GWYATIJSAXBQTA-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 22'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]?

The IUPAC name of 22'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene] (CID 140962518) is 22'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene].

What is the SMILES notation for 22'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]?

The canonical SMILES for 22'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene] is c1ccc2c(c1)-c1ccccc1C21c2cc(-c3c4ccccc4c(-c4ccc(-c5cccc6ccccc56)cc4)c4ccccc34)c3ccccc3c2-c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 22'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]?

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

What are the key properties of 22'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]?

22'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(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 22'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene] is sourced from PubChem (CID 140962518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).