N-(4-fluorophenyl)-4-[9-[4-(N-(4-fluorophenyl)anilino)phenyl]-14,14-dimethyl-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N-phenylaniline

C60H48F2N2 — CID 130195438

About N-(4-fluorophenyl)-4-[9-[4-(N-(4-fluorophenyl)anilino)phenyl]-14,14-dimethyl-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N-phenylaniline

N-(4-fluorophenyl)-4-[9-[4-(N-(4-fluorophenyl)anilino)phenyl]-14,14-dimethyl-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N-phenylaniline (PubChem CID 130195438) has the molecular formula C60H48F2N2 and a molecular weight of 835.05 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[9-[4-(N-(4-fluorophenyl)anilino)phenyl]-14,14-dimethyl-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N-phenylaniline.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-4-[9-[4-(N-(4-fluorophenyl)anilino)phenyl]-14,14-dimethyl-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N-phenylaniline
• PubChem CID: 130195438
• Molecular Formula: C60H48F2N2
• Molecular Weight: 835.05 g/mol
• Exact Mass: 834.38
• IUPAC Name: N-(4-fluorophenyl)-4-[9-[4-(N-(4-fluorophenyl)anilino)phenyl]-14,14-dimethyl-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N-phenylaniline
• SMILES: CC(C)c1cc(-c2ccc(N(c3ccccc3)c3ccc(F)cc3)cc2)c2cc3c4c(cc(-c5ccc(N(c6ccccc6)c6ccc(F)cc6)cc5)c5ccc1c2c54)CCC3(C)C
• InChI: InChI=1S/C60H48F2N2/c1-38(2)52-36-54(40-17-25-47(26-18-40)64(45-13-9-6-10-14-45)49-29-21-43(62)22-30-49)55-37-56-57-41(33-34-60(56,3)4)35-53(51-32-31-50(52)58(55)59(51)57)39-15-23-46(24-16-39)63(44-11-7-5-8-12-44)48-27-19-42(61)20-28-48/h5-32,35-38H,33-34H2,1-4H3
• InChIKey: UBAXWMCXUNAMFP-UHFFFAOYSA-N
• XLogP: 17.48
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.05
LogP ≤ 5	17.48
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 N-(4-fluorophenyl)-4-[9-[4-(N-(4-fluorophenyl)anilino)phenyl]-14,14-dimethyl-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N-phenylaniline?

The IUPAC name of N-(4-fluorophenyl)-4-[9-[4-(N-(4-fluorophenyl)anilino)phenyl]-14,14-dimethyl-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N-phenylaniline (CID 130195438) is N-(4-fluorophenyl)-4-[9-[4-(N-(4-fluorophenyl)anilino)phenyl]-14,14-dimethyl-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N-phenylaniline.

What is the SMILES notation for N-(4-fluorophenyl)-4-[9-[4-(N-(4-fluorophenyl)anilino)phenyl]-14,14-dimethyl-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N-phenylaniline?

The canonical SMILES for N-(4-fluorophenyl)-4-[9-[4-(N-(4-fluorophenyl)anilino)phenyl]-14,14-dimethyl-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N-phenylaniline is CC(C)c1cc(-c2ccc(N(c3ccccc3)c3ccc(F)cc3)cc2)c2cc3c4c(cc(-c5ccc(N(c6ccccc6)c6ccc(F)cc6)cc5)c5ccc1c2c54)CCC3(C)C.

What is the InChIKey of N-(4-fluorophenyl)-4-[9-[4-(N-(4-fluorophenyl)anilino)phenyl]-14,14-dimethyl-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N-phenylaniline?

The InChIKey is UBAXWMCXUNAMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48F2N2/c1-38(2)52-36-54(40-17-25-47(26-18-40)64(45-13-9-6-10-14-45)49-29-21-43(62)22-30-49)55-37-56-57-41(33-34-60(56,3)4)35-53(51-32-31-50(52)58(55)59(51)57)39-15-23-46(24-16-39)63(44-11-7-5-8-12-44)48-27-19-42(61)20-28-48/h5-32,35-38H,33-34H2,1-4H3.

What are the key properties of N-(4-fluorophenyl)-4-[9-[4-(N-(4-fluorophenyl)anilino)phenyl]-14,14-dimethyl-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N-phenylaniline?

N-(4-fluorophenyl)-4-[9-[4-(N-(4-fluorophenyl)anilino)phenyl]-14,14-dimethyl-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N-phenylaniline has a molecular weight of 835.05 g/mol, XLogP of 17.48, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-4-[9-[4-(N-(4-fluorophenyl)anilino)phenyl]-14,14-dimethyl-4-propan-2-yl-2-pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaenyl]-N-phenylaniline is sourced from PubChem (CID 130195438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).