17-(3-isoquinolin-3-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]

C46H28N2 — CID 161416424

About 17-(3-isoquinolin-3-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]

17-(3-isoquinolin-3-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] (PubChem CID 161416424) has the molecular formula C46H28N2 and a molecular weight of 608.74 g/mol. Its IUPAC name is 17-(3-isoquinolin-3-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene].

Molecular Properties

• Compound Name: 17-(3-isoquinolin-3-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
• PubChem CID: 161416424
• Molecular Formula: C46H28N2
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.23
• IUPAC Name: 17-(3-isoquinolin-3-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
• SMILES: c1cc(-c2ccc3c(c2)-n2c4ccccc4c4cccc(c42)C32c3ccccc3-c3ccccc32)cc(-c2cc3ccccc3cn2)c1
• InChI: InChI=1S/C46H28N2/c1-2-12-33-28-47-42(26-30(33)11-1)32-14-9-13-29(25-32)31-23-24-40-44(27-31)48-43-22-8-5-17-36(43)37-18-10-21-41(45(37)48)46(40)38-19-6-3-15-34(38)35-16-4-7-20-39(35)46/h1-28H
• InChIKey: FOCAQLPYIAJRLY-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 17-(3-isoquinolin-3-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]?

The IUPAC name of 17-(3-isoquinolin-3-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] (CID 161416424) is 17-(3-isoquinolin-3-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene].

What is the SMILES notation for 17-(3-isoquinolin-3-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]?

The canonical SMILES for 17-(3-isoquinolin-3-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] is c1cc(-c2ccc3c(c2)-n2c4ccccc4c4cccc(c42)C32c3ccccc3-c3ccccc32)cc(-c2cc3ccccc3cn2)c1.

What is the InChIKey of 17-(3-isoquinolin-3-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]?

The InChIKey is FOCAQLPYIAJRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2/c1-2-12-33-28-47-42(26-30(33)11-1)32-14-9-13-29(25-32)31-23-24-40-44(27-31)48-43-22-8-5-17-36(43)37-18-10-21-41(45(37)48)46(40)38-19-6-3-15-34(38)35-16-4-7-20-39(35)46/h1-28H.

What are the key properties of 17-(3-isoquinolin-3-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]?

17-(3-isoquinolin-3-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] has a molecular weight of 608.74 g/mol, XLogP of 11.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(3-isoquinolin-3-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] is sourced from PubChem (CID 161416424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).