N,N-diphenyl-4-[7-(8,8,14,14-tetramethyl-1,12,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-16-yl)phenanthren-2-yl]aniline

C50H40N4 — CID 163421699

About N,N-diphenyl-4-[7-(8,8,14,14-tetramethyl-1,12,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-16-yl)phenanthren-2-yl]aniline

N,N-diphenyl-4-[7-(8,8,14,14-tetramethyl-1,12,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-16-yl)phenanthren-2-yl]aniline (PubChem CID 163421699) has the molecular formula C50H40N4 and a molecular weight of 696.90 g/mol. Its IUPAC name is N,N-diphenyl-4-[7-(8,8,14,14-tetramethyl-1,12,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-16-yl)phenanthren-2-yl]aniline.

Molecular Properties

• Compound Name: N,N-diphenyl-4-[7-(8,8,14,14-tetramethyl-1,12,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-16-yl)phenanthren-2-yl]aniline
• PubChem CID: 163421699
• Molecular Formula: C50H40N4
• Molecular Weight: 696.90 g/mol
• Exact Mass: 696.33
• IUPAC Name: N,N-diphenyl-4-[7-(8,8,14,14-tetramethyl-1,12,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-16-yl)phenanthren-2-yl]aniline
• SMILES: CC1(C)N=C(c2ccc3c(ccc4cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc43)c2)N2c3ccccc3C(C)(C)c3ccnc1c32
• InChI: InChI=1S/C50H40N4/c1-49(2)43-17-11-12-18-45(43)54-46-44(49)29-30-51-47(46)50(3,4)52-48(54)37-24-28-42-36(32-37)20-19-35-31-34(23-27-41(35)42)33-21-25-40(26-22-33)53(38-13-7-5-8-14-38)39-15-9-6-10-16-39/h5-32H,1-4H3
• InChIKey: AIZCGVYGTZMHGB-UHFFFAOYSA-N
• XLogP: 13.00
• TPSA: 31.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.90
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[7-(8,8,14,14-tetramethyl-1,12,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-16-yl)phenanthren-2-yl]aniline?

The IUPAC name of N,N-diphenyl-4-[7-(8,8,14,14-tetramethyl-1,12,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-16-yl)phenanthren-2-yl]aniline (CID 163421699) is N,N-diphenyl-4-[7-(8,8,14,14-tetramethyl-1,12,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-16-yl)phenanthren-2-yl]aniline.

What is the SMILES notation for N,N-diphenyl-4-[7-(8,8,14,14-tetramethyl-1,12,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-16-yl)phenanthren-2-yl]aniline?

The canonical SMILES for N,N-diphenyl-4-[7-(8,8,14,14-tetramethyl-1,12,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-16-yl)phenanthren-2-yl]aniline is CC1(C)N=C(c2ccc3c(ccc4cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc43)c2)N2c3ccccc3C(C)(C)c3ccnc1c32.

What is the InChIKey of N,N-diphenyl-4-[7-(8,8,14,14-tetramethyl-1,12,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-16-yl)phenanthren-2-yl]aniline?

The InChIKey is AIZCGVYGTZMHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N4/c1-49(2)43-17-11-12-18-45(43)54-46-44(49)29-30-51-47(46)50(3,4)52-48(54)37-24-28-42-36(32-37)20-19-35-31-34(23-27-41(35)42)33-21-25-40(26-22-33)53(38-13-7-5-8-14-38)39-15-9-6-10-16-39/h5-32H,1-4H3.

What are the key properties of N,N-diphenyl-4-[7-(8,8,14,14-tetramethyl-1,12,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-16-yl)phenanthren-2-yl]aniline?

N,N-diphenyl-4-[7-(8,8,14,14-tetramethyl-1,12,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-16-yl)phenanthren-2-yl]aniline has a molecular weight of 696.90 g/mol, XLogP of 13.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-4-[7-(8,8,14,14-tetramethyl-1,12,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-16-yl)phenanthren-2-yl]aniline is sourced from PubChem (CID 163421699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).