N-(4-dibenzofuran-1-ylphenyl)-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine

C52H31NO — CID 167413014

About N-(4-dibenzofuran-1-ylphenyl)-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine

N-(4-dibenzofuran-1-ylphenyl)-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine (PubChem CID 167413014) has the molecular formula C52H31NO and a molecular weight of 685.83 g/mol. Its IUPAC name is N-(4-dibenzofuran-1-ylphenyl)-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine.

Molecular Properties

• Compound Name: N-(4-dibenzofuran-1-ylphenyl)-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine
• PubChem CID: 167413014
• Molecular Formula: C52H31NO
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.24
• IUPAC Name: N-(4-dibenzofuran-1-ylphenyl)-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine
• SMILES: c1ccc(N(c2ccc(-c3cccc4oc5ccccc5c34)cc2)c2cc3ccc4cccc5c6cccc7ccc8cccc(c(c2)c3c45)c8c76)cc1
• InChI: InChI=1S/C52H31NO/c1-2-13-37(14-3-1)53(38-28-26-32(27-29-38)40-16-9-21-47-52(40)44-15-4-5-20-46(44)54-47)39-30-36-25-24-35-11-7-18-42-41-17-6-10-33-22-23-34-12-8-19-43(50(34)48(33)41)45(31-39)51(36)49(35)42/h1-31H/b42-41-,45-43-
• InChIKey: KHFUIXLBHZIIIN-VYSMGLPSSA-N
• XLogP: 15.08
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-1-ylphenyl)-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine?

The IUPAC name of N-(4-dibenzofuran-1-ylphenyl)-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine (CID 167413014) is N-(4-dibenzofuran-1-ylphenyl)-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine.

What is the SMILES notation for N-(4-dibenzofuran-1-ylphenyl)-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine?

The canonical SMILES for N-(4-dibenzofuran-1-ylphenyl)-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine is c1ccc(N(c2ccc(-c3cccc4oc5ccccc5c34)cc2)c2cc3ccc4cccc5c6cccc7ccc8cccc(c(c2)c3c45)c8c76)cc1.

What is the InChIKey of N-(4-dibenzofuran-1-ylphenyl)-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine?

The InChIKey is KHFUIXLBHZIIIN-VYSMGLPSSA-N. The full InChI is InChI=1S/C52H31NO/c1-2-13-37(14-3-1)53(38-28-26-32(27-29-38)40-16-9-21-47-52(40)44-15-4-5-20-46(44)54-47)39-30-36-25-24-35-11-7-18-42-41-17-6-10-33-22-23-34-12-8-19-43(50(34)48(33)41)45(31-39)51(36)49(35)42/h1-31H/b42-41-,45-43-.

What are the key properties of N-(4-dibenzofuran-1-ylphenyl)-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine?

N-(4-dibenzofuran-1-ylphenyl)-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine has a molecular weight of 685.83 g/mol, XLogP of 15.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzofuran-1-ylphenyl)-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine is sourced from PubChem (CID 167413014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).