4-(N-[12-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)chrysen-6-yl]-4-propan-2-ylanilino)benzonitrile

C50H40N4 — CID 58050602

About 4-(N-[12-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)chrysen-6-yl]-4-propan-2-ylanilino)benzonitrile

4-(N-[12-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)chrysen-6-yl]-4-propan-2-ylanilino)benzonitrile (PubChem CID 58050602) has the molecular formula C50H40N4 and a molecular weight of 696.90 g/mol. Its IUPAC name is 4-(N-[12-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)chrysen-6-yl]-4-propan-2-ylanilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[12-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)chrysen-6-yl]-4-propan-2-ylanilino)benzonitrile
• PubChem CID: 58050602
• Molecular Formula: C50H40N4
• Molecular Weight: 696.90 g/mol
• Exact Mass: 696.33
• IUPAC Name: 4-(N-[12-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)chrysen-6-yl]-4-propan-2-ylanilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc(C(C)C)cc2)c2cc3c4ccccc4c(N(c4ccc(C#N)cc4)c4ccc(C(C)C)cc4)cc3c3ccccc23)cc1
• InChI: InChI=1S/C50H40N4/c1-33(2)36-16-24-40(25-17-36)53(39-22-14-35(32-51)15-23-39)49-30-47-44-11-7-9-13-46(44)50(31-48(47)43-10-6-8-12-45(43)49)54(42-28-20-38(52-5)21-29-42)41-26-18-37(19-27-41)34(3)4/h6-31,33-34H,1-4H3
• InChIKey: YRHRVQJQLPODGT-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.90
LogP ≤ 5	14.76
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 4-(N-[12-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)chrysen-6-yl]-4-propan-2-ylanilino)benzonitrile?

The IUPAC name of 4-(N-[12-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)chrysen-6-yl]-4-propan-2-ylanilino)benzonitrile (CID 58050602) is 4-(N-[12-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)chrysen-6-yl]-4-propan-2-ylanilino)benzonitrile.

What is the SMILES notation for 4-(N-[12-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)chrysen-6-yl]-4-propan-2-ylanilino)benzonitrile?

The canonical SMILES for 4-(N-[12-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)chrysen-6-yl]-4-propan-2-ylanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(C(C)C)cc2)c2cc3c4ccccc4c(N(c4ccc(C#N)cc4)c4ccc(C(C)C)cc4)cc3c3ccccc23)cc1.

What is the InChIKey of 4-(N-[12-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)chrysen-6-yl]-4-propan-2-ylanilino)benzonitrile?

The InChIKey is YRHRVQJQLPODGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N4/c1-33(2)36-16-24-40(25-17-36)53(39-22-14-35(32-51)15-23-39)49-30-47-44-11-7-9-13-46(44)50(31-48(47)43-10-6-8-12-45(43)49)54(42-28-20-38(52-5)21-29-42)41-26-18-37(19-27-41)34(3)4/h6-31,33-34H,1-4H3.

What are the key properties of 4-(N-[12-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)chrysen-6-yl]-4-propan-2-ylanilino)benzonitrile?

4-(N-[12-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)chrysen-6-yl]-4-propan-2-ylanilino)benzonitrile has a molecular weight of 696.90 g/mol, XLogP of 14.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[12-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)chrysen-6-yl]-4-propan-2-ylanilino)benzonitrile is sourced from PubChem (CID 58050602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).