7-[10-(9,9-diphenyl-7-spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]-2-ylfluoren-2-yl)anthracen-9-yl]isoquinoline

C70H51N — CID 167165097

About 7-[10-(9,9-diphenyl-7-spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]-2-ylfluoren-2-yl)anthracen-9-yl]isoquinoline

7-[10-(9,9-diphenyl-7-spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]-2-ylfluoren-2-yl)anthracen-9-yl]isoquinoline (PubChem CID 167165097) has the molecular formula C70H51N and a molecular weight of 906.19 g/mol. Its IUPAC name is 7-[10-(9,9-diphenyl-7-spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]-2-ylfluoren-2-yl)anthracen-9-yl]isoquinoline.

Molecular Properties

• Compound Name: 7-[10-(9,9-diphenyl-7-spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]-2-ylfluoren-2-yl)anthracen-9-yl]isoquinoline
• PubChem CID: 167165097
• Molecular Formula: C70H51N
• Molecular Weight: 906.19 g/mol
• Exact Mass: 905.40
• IUPAC Name: 7-[10-(9,9-diphenyl-7-spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]-2-ylfluoren-2-yl)anthracen-9-yl]isoquinoline
• SMILES: c1ccc(C2(c3ccccc3)c3cc(-c4ccc5c(c4)C4(c6ccccc6-5)C5CCC6CC(C5)CC64)ccc3-c3ccc(-c4c5ccccc5c(-c5ccc6ccncc6c5)c5ccccc45)cc32)cc1
• InChI: InChI=1S/C70H51N/c1-3-13-51(14-4-1)69(52-15-5-2-6-16-52)64-39-45(46-26-30-55-54-17-11-12-22-62(54)70(66(55)40-46)53-29-25-47-35-43(36-53)37-63(47)70)27-31-56(64)57-32-28-49(41-65(57)69)68-60-20-9-7-18-58(60)67(59-19-8-10-21-61(59)68)48-24-23-44-33-34-71-42-50(44)38-48/h1-24,26-28,30-34,38-43,47,53,63H,25,29,35-37H2
• InChIKey: QSZKTOIHGGEUFN-UHFFFAOYSA-N
• XLogP: 17.63
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.19
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[10-(9,9-diphenyl-7-spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]-2-ylfluoren-2-yl)anthracen-9-yl]isoquinoline?

The IUPAC name of 7-[10-(9,9-diphenyl-7-spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]-2-ylfluoren-2-yl)anthracen-9-yl]isoquinoline (CID 167165097) is 7-[10-(9,9-diphenyl-7-spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]-2-ylfluoren-2-yl)anthracen-9-yl]isoquinoline.

What is the SMILES notation for 7-[10-(9,9-diphenyl-7-spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]-2-ylfluoren-2-yl)anthracen-9-yl]isoquinoline?

The canonical SMILES for 7-[10-(9,9-diphenyl-7-spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]-2-ylfluoren-2-yl)anthracen-9-yl]isoquinoline is c1ccc(C2(c3ccccc3)c3cc(-c4ccc5c(c4)C4(c6ccccc6-5)C5CCC6CC(C5)CC64)ccc3-c3ccc(-c4c5ccccc5c(-c5ccc6ccncc6c5)c5ccccc45)cc32)cc1.

What is the InChIKey of 7-[10-(9,9-diphenyl-7-spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]-2-ylfluoren-2-yl)anthracen-9-yl]isoquinoline?

The InChIKey is QSZKTOIHGGEUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H51N/c1-3-13-51(14-4-1)69(52-15-5-2-6-16-52)64-39-45(46-26-30-55-54-17-11-12-22-62(54)70(66(55)40-46)53-29-25-47-35-43(36-53)37-63(47)70)27-31-56(64)57-32-28-49(41-65(57)69)68-60-20-9-7-18-58(60)67(59-19-8-10-21-61(59)68)48-24-23-44-33-34-71-42-50(44)38-48/h1-24,26-28,30-34,38-43,47,53,63H,25,29,35-37H2.

What are the key properties of 7-[10-(9,9-diphenyl-7-spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]-2-ylfluoren-2-yl)anthracen-9-yl]isoquinoline?

7-[10-(9,9-diphenyl-7-spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]-2-ylfluoren-2-yl)anthracen-9-yl]isoquinoline has a molecular weight of 906.19 g/mol, XLogP of 17.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[10-(9,9-diphenyl-7-spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]-2-ylfluoren-2-yl)anthracen-9-yl]isoquinoline is sourced from PubChem (CID 167165097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).