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

C45H34N2 — CID 90307925

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

4-[N-(9,9-dimethylfluoren-2-yl)-4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino]benzonitrile (PubChem CID 90307925) has the molecular formula C45H34N2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 4-[N-(9,9-dimethylfluoren-2-yl)-4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino]benzonitrile.

Molecular Properties

• Compound Name: 4-[N-(9,9-dimethylfluoren-2-yl)-4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino]benzonitrile
• PubChem CID: 90307925
• Molecular Formula: C45H34N2
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.27
• IUPAC Name: 4-[N-(9,9-dimethylfluoren-2-yl)-4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino]benzonitrile
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(C#N)cc3)c3ccc(-c4cc5c6c(ccc7cccc(c76)C5(C)C)c4)cc3)cc21
• InChI: InChI=1S/C45H34N2/c1-44(2)38-10-6-5-9-36(38)37-23-22-35(26-40(37)44)47(33-18-12-28(27-46)13-19-33)34-20-16-29(17-21-34)32-24-31-15-14-30-8-7-11-39-42(30)43(31)41(25-32)45(39,3)4/h5-26H,1-4H3
• InChIKey: JNRIZGKNSYLIQV-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
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-[N-(9,9-dimethylfluoren-2-yl)-4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino]benzonitrile?

The IUPAC name of 4-[N-(9,9-dimethylfluoren-2-yl)-4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino]benzonitrile (CID 90307925) is 4-[N-(9,9-dimethylfluoren-2-yl)-4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino]benzonitrile.

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

The canonical SMILES for 4-[N-(9,9-dimethylfluoren-2-yl)-4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino]benzonitrile is CC1(C)c2ccccc2-c2ccc(N(c3ccc(C#N)cc3)c3ccc(-c4cc5c6c(ccc7cccc(c76)C5(C)C)c4)cc3)cc21.

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

The InChIKey is JNRIZGKNSYLIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N2/c1-44(2)38-10-6-5-9-36(38)37-23-22-35(26-40(37)44)47(33-18-12-28(27-46)13-19-33)34-20-16-29(17-21-34)32-24-31-15-14-30-8-7-11-39-42(30)43(31)41(25-32)45(39,3)4/h5-26H,1-4H3.

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

4-[N-(9,9-dimethylfluoren-2-yl)-4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino]benzonitrile has a molecular weight of 602.78 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-[N-(9,9-dimethylfluoren-2-yl)-4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino]benzonitrile is sourced from PubChem (CID 90307925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).