N,N-diphenylhexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14(23),15,17,19,21-dodecaen-18-amine

C36H23N — CID 89254263

About N,N-diphenylhexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14(23),15,17,19,21-dodecaen-18-amine

N,N-diphenylhexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14(23),15,17,19,21-dodecaen-18-amine (PubChem CID 89254263) has the molecular formula C36H23N and a molecular weight of 469.59 g/mol. Its IUPAC name is N,N-diphenylhexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14(23),15,17,19,21-dodecaen-18-amine.

Molecular Properties

• Compound Name: N,N-diphenylhexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14(23),15,17,19,21-dodecaen-18-amine
• PubChem CID: 89254263
• Molecular Formula: C36H23N
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.18
• IUPAC Name: N,N-diphenylhexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14(23),15,17,19,21-dodecaen-18-amine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)-c2cccc3cc5ccccc5c-4c23)cc1
• InChI: InChI=1S/C36H23N/c1-3-12-28(13-4-1)37(29-14-5-2-6-15-29)30-19-18-24-22-34-33(23-27(24)21-30)32-17-9-11-26-20-25-10-7-8-16-31(25)36(34)35(26)32/h1-23H
• InChIKey: OOMSQHFNVOUYOM-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	10.26
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 N,N-diphenylhexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14(23),15,17,19,21-dodecaen-18-amine?

The IUPAC name of N,N-diphenylhexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14(23),15,17,19,21-dodecaen-18-amine (CID 89254263) is N,N-diphenylhexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14(23),15,17,19,21-dodecaen-18-amine.

What is the SMILES notation for N,N-diphenylhexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14(23),15,17,19,21-dodecaen-18-amine?

The canonical SMILES for N,N-diphenylhexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14(23),15,17,19,21-dodecaen-18-amine is c1ccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)-c2cccc3cc5ccccc5c-4c23)cc1.

What is the InChIKey of N,N-diphenylhexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14(23),15,17,19,21-dodecaen-18-amine?

The InChIKey is OOMSQHFNVOUYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N/c1-3-12-28(13-4-1)37(29-14-5-2-6-15-29)30-19-18-24-22-34-33(23-27(24)21-30)32-17-9-11-26-20-25-10-7-8-16-31(25)36(34)35(26)32/h1-23H.

What are the key properties of N,N-diphenylhexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14(23),15,17,19,21-dodecaen-18-amine?

N,N-diphenylhexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14(23),15,17,19,21-dodecaen-18-amine has a molecular weight of 469.59 g/mol, XLogP of 10.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenylhexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14(23),15,17,19,21-dodecaen-18-amine is sourced from PubChem (CID 89254263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).