10-[9,9-dimethyl-7-(N-naphthalen-1-ylanilino)fluoren-2-yl]-N,N,15-triphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-amine

C63H45N3 — CID 90125563

About 10-[9,9-dimethyl-7-(N-naphthalen-1-ylanilino)fluoren-2-yl]-N,N,15-triphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-amine

10-[9,9-dimethyl-7-(N-naphthalen-1-ylanilino)fluoren-2-yl]-N,N,15-triphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-amine (PubChem CID 90125563) has the molecular formula C63H45N3 and a molecular weight of 844.07 g/mol. Its IUPAC name is 10-[9,9-dimethyl-7-(N-naphthalen-1-ylanilino)fluoren-2-yl]-N,N,15-triphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-amine.

Molecular Properties

• Compound Name: 10-[9,9-dimethyl-7-(N-naphthalen-1-ylanilino)fluoren-2-yl]-N,N,15-triphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-amine
• PubChem CID: 90125563
• Molecular Formula: C63H45N3
• Molecular Weight: 844.07 g/mol
• Exact Mass: 843.36
• IUPAC Name: 10-[9,9-dimethyl-7-(N-naphthalen-1-ylanilino)fluoren-2-yl]-N,N,15-triphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-amine
• SMILES: CC1(C)c2cc(-c3cc4ccc5cc(N(c6ccccc6)c6ccccc6)cc6c5c4c(c3)n6-c3ccccc3)ccc2-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc21
• InChI: InChI=1S/C63H45N3/c1-63(2)56-38-43(32-34-54(56)55-35-33-51(40-57(55)63)65(49-24-11-5-12-25-49)58-29-17-19-42-18-15-16-28-53(42)58)46-36-44-30-31-45-37-52(64(47-20-7-3-8-21-47)48-22-9-4-10-23-48)41-60-62(45)61(44)59(39-46)66(60)50-26-13-6-14-27-50/h3-41H,1-2H3
• InChIKey: COJBCNDZTNLUNE-UHFFFAOYSA-N
• XLogP: 17.44
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.07
LogP ≤ 5	17.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[9,9-dimethyl-7-(N-naphthalen-1-ylanilino)fluoren-2-yl]-N,N,15-triphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-amine?

The IUPAC name of 10-[9,9-dimethyl-7-(N-naphthalen-1-ylanilino)fluoren-2-yl]-N,N,15-triphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-amine (CID 90125563) is 10-[9,9-dimethyl-7-(N-naphthalen-1-ylanilino)fluoren-2-yl]-N,N,15-triphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-amine.

What is the SMILES notation for 10-[9,9-dimethyl-7-(N-naphthalen-1-ylanilino)fluoren-2-yl]-N,N,15-triphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-amine?

The canonical SMILES for 10-[9,9-dimethyl-7-(N-naphthalen-1-ylanilino)fluoren-2-yl]-N,N,15-triphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-amine is CC1(C)c2cc(-c3cc4ccc5cc(N(c6ccccc6)c6ccccc6)cc6c5c4c(c3)n6-c3ccccc3)ccc2-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc21.

What is the InChIKey of 10-[9,9-dimethyl-7-(N-naphthalen-1-ylanilino)fluoren-2-yl]-N,N,15-triphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-amine?

The InChIKey is COJBCNDZTNLUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H45N3/c1-63(2)56-38-43(32-34-54(56)55-35-33-51(40-57(55)63)65(49-24-11-5-12-25-49)58-29-17-19-42-18-15-16-28-53(42)58)46-36-44-30-31-45-37-52(64(47-20-7-3-8-21-47)48-22-9-4-10-23-48)41-60-62(45)61(44)59(39-46)66(60)50-26-13-6-14-27-50/h3-41H,1-2H3.

What are the key properties of 10-[9,9-dimethyl-7-(N-naphthalen-1-ylanilino)fluoren-2-yl]-N,N,15-triphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-amine?

10-[9,9-dimethyl-7-(N-naphthalen-1-ylanilino)fluoren-2-yl]-N,N,15-triphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-amine has a molecular weight of 844.07 g/mol, XLogP of 17.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[9,9-dimethyl-7-(N-naphthalen-1-ylanilino)fluoren-2-yl]-N,N,15-triphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-amine is sourced from PubChem (CID 90125563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).