9,9-dimethyl-N-[2-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine

C55H39N — CID 177100227

About 9,9-dimethyl-N-[2-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine

9,9-dimethyl-N-[2-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine (PubChem CID 177100227) has the molecular formula C55H39N and a molecular weight of 713.92 g/mol. Its IUPAC name is 9,9-dimethyl-N-[2-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine.

Molecular Properties

• Compound Name: 9,9-dimethyl-N-[2-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
• PubChem CID: 177100227
• Molecular Formula: C55H39N
• Molecular Weight: 713.92 g/mol
• Exact Mass: 713.31
• IUPAC Name: 9,9-dimethyl-N-[2-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3cc4ccccc4c4c3ccc3ccc5ccccc5c34)cc21
• InChI: InChI=1S/C55H39N/c1-55(2)50-22-12-10-20-45(50)46-33-31-42(35-51(46)55)56(41-29-26-37(27-30-41)36-14-4-3-5-15-36)52-23-13-11-21-47(52)49-34-40-17-7-9-19-44(40)54-48(49)32-28-39-25-24-38-16-6-8-18-43(38)53(39)54/h3-35H,1-2H3
• InChIKey: OSCHVJPUSVIXQO-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.92
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-[2-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine?

The IUPAC name of 9,9-dimethyl-N-[2-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine (CID 177100227) is 9,9-dimethyl-N-[2-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine.

What is the SMILES notation for 9,9-dimethyl-N-[2-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine?

The canonical SMILES for 9,9-dimethyl-N-[2-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3cc4ccccc4c4c3ccc3ccc5ccccc5c34)cc21.

What is the InChIKey of 9,9-dimethyl-N-[2-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine?

The InChIKey is OSCHVJPUSVIXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N/c1-55(2)50-22-12-10-20-45(50)46-33-31-42(35-51(46)55)56(41-29-26-37(27-30-41)36-14-4-3-5-15-36)52-23-13-11-21-47(52)49-34-40-17-7-9-19-44(40)54-48(49)32-28-39-25-24-38-16-6-8-18-43(38)53(39)54/h3-35H,1-2H3.

What are the key properties of 9,9-dimethyl-N-[2-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine?

9,9-dimethyl-N-[2-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine has a molecular weight of 713.92 g/mol, XLogP of 15.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-N-[2-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine is sourced from PubChem (CID 177100227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).