N-[4-(5,10-ditert-butyl-2,3-dimethylnaphtho[2,3-f]indol-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-3-amine

C53H52N2 — CID 58161207

About N-[4-(5,10-ditert-butyl-2,3-dimethylnaphtho[2,3-f]indol-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-3-amine

N-[4-(5,10-ditert-butyl-2,3-dimethylnaphtho[2,3-f]indol-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-3-amine (PubChem CID 58161207) has the molecular formula C53H52N2 and a molecular weight of 717.01 g/mol. Its IUPAC name is N-[4-(5,10-ditert-butyl-2,3-dimethylnaphtho[2,3-f]indol-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-3-amine.

Molecular Properties

• Compound Name: N-[4-(5,10-ditert-butyl-2,3-dimethylnaphtho[2,3-f]indol-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-3-amine
• PubChem CID: 58161207
• Molecular Formula: C53H52N2
• Molecular Weight: 717.01 g/mol
• Exact Mass: 716.41
• IUPAC Name: N-[4-(5,10-ditert-butyl-2,3-dimethylnaphtho[2,3-f]indol-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-3-amine
• SMILES: Cc1c(C)n(-c2ccc(N(c3ccccc3)c3ccc4c(c3)-c3ccccc3C4(C)C)cc2)c2cc3c(C(C)(C)C)c4ccccc4c(C(C)(C)C)c3cc12
• InChI: InChI=1S/C53H52N2/c1-33-34(2)54(48-32-45-44(31-42(33)48)49(51(3,4)5)40-21-14-15-22-41(40)50(45)52(6,7)8)36-24-26-37(27-25-36)55(35-18-12-11-13-19-35)38-28-29-47-43(30-38)39-20-16-17-23-46(39)53(47,9)10/h11-32H,1-10H3
• InChIKey: UIGNOFUSNAZOLG-UHFFFAOYSA-N
• XLogP: 14.92
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.01
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(5,10-ditert-butyl-2,3-dimethylnaphtho[2,3-f]indol-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-3-amine?

The IUPAC name of N-[4-(5,10-ditert-butyl-2,3-dimethylnaphtho[2,3-f]indol-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-3-amine (CID 58161207) is N-[4-(5,10-ditert-butyl-2,3-dimethylnaphtho[2,3-f]indol-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-3-amine.

What is the SMILES notation for N-[4-(5,10-ditert-butyl-2,3-dimethylnaphtho[2,3-f]indol-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-3-amine?

The canonical SMILES for N-[4-(5,10-ditert-butyl-2,3-dimethylnaphtho[2,3-f]indol-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-3-amine is Cc1c(C)n(-c2ccc(N(c3ccccc3)c3ccc4c(c3)-c3ccccc3C4(C)C)cc2)c2cc3c(C(C)(C)C)c4ccccc4c(C(C)(C)C)c3cc12.

What is the InChIKey of N-[4-(5,10-ditert-butyl-2,3-dimethylnaphtho[2,3-f]indol-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-3-amine?

The InChIKey is UIGNOFUSNAZOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52N2/c1-33-34(2)54(48-32-45-44(31-42(33)48)49(51(3,4)5)40-21-14-15-22-41(40)50(45)52(6,7)8)36-24-26-37(27-25-36)55(35-18-12-11-13-19-35)38-28-29-47-43(30-38)39-20-16-17-23-46(39)53(47,9)10/h11-32H,1-10H3.

What are the key properties of N-[4-(5,10-ditert-butyl-2,3-dimethylnaphtho[2,3-f]indol-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-3-amine?

N-[4-(5,10-ditert-butyl-2,3-dimethylnaphtho[2,3-f]indol-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-3-amine has a molecular weight of 717.01 g/mol, XLogP of 14.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5,10-ditert-butyl-2,3-dimethylnaphtho[2,3-f]indol-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-3-amine is sourced from PubChem (CID 58161207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).