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

C50H32N4 — CID 123678309

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

N-(4-isocyanophenyl)-5-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]-N-(4-phenylphenyl)pyridin-2-amine (PubChem CID 123678309) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is N-(4-isocyanophenyl)-5-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]-N-(4-phenylphenyl)pyridin-2-amine.

Molecular Properties

• Compound Name: N-(4-isocyanophenyl)-5-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]-N-(4-phenylphenyl)pyridin-2-amine
• PubChem CID: 123678309
• Molecular Formula: C50H32N4
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.26
• IUPAC Name: N-(4-isocyanophenyl)-5-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]-N-(4-phenylphenyl)pyridin-2-amine
• SMILES: [C-]#[N+]c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-c4ccc5c6c4ccc4cccc(c46)n5-c4ccccc4)cc3)cn2)cc1
• InChI: InChI=1S/C50H32N4/c1-51-40-23-27-43(28-24-40)53(42-25-19-35(20-26-42)34-9-4-2-5-10-34)48-32-22-39(33-52-48)36-15-17-37(18-16-36)44-30-31-47-50-45(44)29-21-38-11-8-14-46(49(38)50)54(47)41-12-6-3-7-13-41/h2-33H
• InChIKey: PQSHFWOFZXDBNR-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 25.42 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of N-(4-isocyanophenyl)-5-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]-N-(4-phenylphenyl)pyridin-2-amine (CID 123678309) is N-(4-isocyanophenyl)-5-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]-N-(4-phenylphenyl)pyridin-2-amine.

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

The canonical SMILES for N-(4-isocyanophenyl)-5-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]-N-(4-phenylphenyl)pyridin-2-amine is [C-]#[N+]c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-c4ccc5c6c4ccc4cccc(c46)n5-c4ccccc4)cc3)cn2)cc1.

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

The InChIKey is PQSHFWOFZXDBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4/c1-51-40-23-27-43(28-24-40)53(42-25-19-35(20-26-42)34-9-4-2-5-10-34)48-32-22-39(33-52-48)36-15-17-37(18-16-36)44-30-31-47-50-45(44)29-21-38-11-8-14-46(49(38)50)54(47)41-12-6-3-7-13-41/h2-33H.

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

N-(4-isocyanophenyl)-5-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]-N-(4-phenylphenyl)pyridin-2-amine has a molecular weight of 688.83 g/mol, XLogP of 13.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-isocyanophenyl)-5-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]-N-(4-phenylphenyl)pyridin-2-amine is sourced from PubChem (CID 123678309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).