9-[3-phenyl-4-[7'-[2-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]pyrido[3,4-b]indole

C63H45N3 — CID 58793056

About 9-[3-phenyl-4-[7'-[2-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]pyrido[3,4-b]indole

9-[3-phenyl-4-[7'-[2-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]pyrido[3,4-b]indole (PubChem CID 58793056) has the molecular formula C63H45N3 and a molecular weight of 844.07 g/mol. Its IUPAC name is 9-[3-phenyl-4-[7'-[2-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 9-[3-phenyl-4-[7'-[2-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]pyrido[3,4-b]indole
• PubChem CID: 58793056
• Molecular Formula: C63H45N3
• Molecular Weight: 844.07 g/mol
• Exact Mass: 843.36
• IUPAC Name: 9-[3-phenyl-4-[7'-[2-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]pyrido[3,4-b]indole
• SMILES: c1ccc(-c2ccc(-c3cccc(-c4ccccn4)c3)cc2-c2ccc3c(c2)C2(CCCC2)c2cc(-c4ccc(-n5c6ccccc6c6ccncc65)cc4-c4ccccc4)ccc2-3)cc1
• InChI: InChI=1S/C63H45N3/c1-3-14-42(15-4-1)50-27-23-45(44-18-13-19-48(36-44)60-21-9-12-34-65-60)37-56(50)47-25-29-53-52-28-24-46(38-58(52)63(59(53)39-47)32-10-11-33-63)51-30-26-49(40-57(51)43-16-5-2-6-17-43)66-61-22-8-7-20-54(61)55-31-35-64-41-62(55)66/h1-9,12-31,34-41H,10-11,32-33H2
• InChIKey: FDKVBIPRUIXWCP-UHFFFAOYSA-N
• XLogP: 16.42
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.07
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-[3-phenyl-4-[7'-[2-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]pyrido[3,4-b]indole?

The IUPAC name of 9-[3-phenyl-4-[7'-[2-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]pyrido[3,4-b]indole (CID 58793056) is 9-[3-phenyl-4-[7'-[2-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]pyrido[3,4-b]indole.

What is the SMILES notation for 9-[3-phenyl-4-[7'-[2-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]pyrido[3,4-b]indole?

The canonical SMILES for 9-[3-phenyl-4-[7'-[2-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]pyrido[3,4-b]indole is c1ccc(-c2ccc(-c3cccc(-c4ccccn4)c3)cc2-c2ccc3c(c2)C2(CCCC2)c2cc(-c4ccc(-n5c6ccccc6c6ccncc65)cc4-c4ccccc4)ccc2-3)cc1.

What is the InChIKey of 9-[3-phenyl-4-[7'-[2-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]pyrido[3,4-b]indole?

The InChIKey is FDKVBIPRUIXWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H45N3/c1-3-14-42(15-4-1)50-27-23-45(44-18-13-19-48(36-44)60-21-9-12-34-65-60)37-56(50)47-25-29-53-52-28-24-46(38-58(52)63(59(53)39-47)32-10-11-33-63)51-30-26-49(40-57(51)43-16-5-2-6-17-43)66-61-22-8-7-20-54(61)55-31-35-64-41-62(55)66/h1-9,12-31,34-41H,10-11,32-33H2.

What are the key properties of 9-[3-phenyl-4-[7'-[2-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]pyrido[3,4-b]indole?

9-[3-phenyl-4-[7'-[2-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]pyrido[3,4-b]indole has a molecular weight of 844.07 g/mol, XLogP of 16.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-phenyl-4-[7'-[2-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]pyrido[3,4-b]indole is sourced from PubChem (CID 58793056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).