N-(4-isocyanophenyl)-15-phenyl-N-quinoxalin-5-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine

C35H21N5 — CID 140732114

About N-(4-isocyanophenyl)-15-phenyl-N-quinoxalin-5-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine

N-(4-isocyanophenyl)-15-phenyl-N-quinoxalin-5-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine (PubChem CID 140732114) has the molecular formula C35H21N5 and a molecular weight of 511.59 g/mol. Its IUPAC name is N-(4-isocyanophenyl)-15-phenyl-N-quinoxalin-5-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine.

Molecular Properties

• Compound Name: N-(4-isocyanophenyl)-15-phenyl-N-quinoxalin-5-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine
• PubChem CID: 140732114
• Molecular Formula: C35H21N5
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.18
• IUPAC Name: N-(4-isocyanophenyl)-15-phenyl-N-quinoxalin-5-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine
• SMILES: [C-]#[N+]c1ccc(N(c2ccc3c4c2ccc2cccc(c24)n3-c2ccccc2)c2cccc3nccnc23)cc1
• InChI: InChI=1S/C35H21N5/c1-36-24-14-16-26(17-15-24)39(32-12-6-10-28-35(32)38-22-21-37-28)29-19-20-31-34-27(29)18-13-23-7-5-11-30(33(23)34)40(31)25-8-3-2-4-9-25/h2-22H
• InChIKey: TUGIZRIWNWKBOV-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 38.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-isocyanophenyl)-15-phenyl-N-quinoxalin-5-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine?

The IUPAC name of N-(4-isocyanophenyl)-15-phenyl-N-quinoxalin-5-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine (CID 140732114) is N-(4-isocyanophenyl)-15-phenyl-N-quinoxalin-5-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine.

What is the SMILES notation for N-(4-isocyanophenyl)-15-phenyl-N-quinoxalin-5-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine?

The canonical SMILES for N-(4-isocyanophenyl)-15-phenyl-N-quinoxalin-5-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine is [C-]#[N+]c1ccc(N(c2ccc3c4c2ccc2cccc(c24)n3-c2ccccc2)c2cccc3nccnc23)cc1.

What is the InChIKey of N-(4-isocyanophenyl)-15-phenyl-N-quinoxalin-5-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine?

The InChIKey is TUGIZRIWNWKBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N5/c1-36-24-14-16-26(17-15-24)39(32-12-6-10-28-35(32)38-22-21-37-28)29-19-20-31-34-27(29)18-13-23-7-5-11-30(33(23)34)40(31)25-8-3-2-4-9-25/h2-22H.

What are the key properties of N-(4-isocyanophenyl)-15-phenyl-N-quinoxalin-5-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine?

N-(4-isocyanophenyl)-15-phenyl-N-quinoxalin-5-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine has a molecular weight of 511.59 g/mol, XLogP of 9.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-isocyanophenyl)-15-phenyl-N-quinoxalin-5-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine is sourced from PubChem (CID 140732114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).