4-[[4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)naphthalen-1-yl]-naphthalen-2-ylamino]benzonitrile

C44H30N2 — CID 121419347

About 4-[[4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)naphthalen-1-yl]-naphthalen-2-ylamino]benzonitrile

4-[[4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)naphthalen-1-yl]-naphthalen-2-ylamino]benzonitrile (PubChem CID 121419347) has the molecular formula C44H30N2 and a molecular weight of 586.74 g/mol. Its IUPAC name is 4-[[4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)naphthalen-1-yl]-naphthalen-2-ylamino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)naphthalen-1-yl]-naphthalen-2-ylamino]benzonitrile
• PubChem CID: 121419347
• Molecular Formula: C44H30N2
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.24
• IUPAC Name: 4-[[4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)naphthalen-1-yl]-naphthalen-2-ylamino]benzonitrile
• SMILES: CC1(C)c2cccc3ccc4cc(-c5ccc(N(c6ccc(C#N)cc6)c6ccc7ccccc7c6)c6ccccc56)cc1c4c23
• InChI: InChI=1S/C44H30N2/c1-44(2)39-13-7-10-30-16-17-32-24-33(26-40(44)43(32)42(30)39)36-22-23-41(38-12-6-5-11-37(36)38)46(34-19-14-28(27-45)15-20-34)35-21-18-29-8-3-4-9-31(29)25-35/h3-26H,1-2H3
• InChIKey: FGAMWVZBNDHQIZ-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)naphthalen-1-yl]-naphthalen-2-ylamino]benzonitrile?

The IUPAC name of 4-[[4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)naphthalen-1-yl]-naphthalen-2-ylamino]benzonitrile (CID 121419347) is 4-[[4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)naphthalen-1-yl]-naphthalen-2-ylamino]benzonitrile.

What is the SMILES notation for 4-[[4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)naphthalen-1-yl]-naphthalen-2-ylamino]benzonitrile?

The canonical SMILES for 4-[[4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)naphthalen-1-yl]-naphthalen-2-ylamino]benzonitrile is CC1(C)c2cccc3ccc4cc(-c5ccc(N(c6ccc(C#N)cc6)c6ccc7ccccc7c6)c6ccccc56)cc1c4c23.

What is the InChIKey of 4-[[4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)naphthalen-1-yl]-naphthalen-2-ylamino]benzonitrile?

The InChIKey is FGAMWVZBNDHQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N2/c1-44(2)39-13-7-10-30-16-17-32-24-33(26-40(44)43(32)42(30)39)36-22-23-41(38-12-6-5-11-37(36)38)46(34-19-14-28(27-45)15-20-34)35-21-18-29-8-3-4-9-31(29)25-35/h3-26H,1-2H3.

What are the key properties of 4-[[4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)naphthalen-1-yl]-naphthalen-2-ylamino]benzonitrile?

4-[[4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)naphthalen-1-yl]-naphthalen-2-ylamino]benzonitrile has a molecular weight of 586.74 g/mol, XLogP of 11.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)naphthalen-1-yl]-naphthalen-2-ylamino]benzonitrile is sourced from PubChem (CID 121419347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).