N-(9,9-dimethylfluoren-4-yl)-11,11-dimethyl-N-(4-phenanthren-9-ylphenyl)benzo[a]fluoren-6-amine

C54H41N — CID 164929229

IUPACN-(9,9-dimethylfluoren-4-yl)-11,11-dimethyl-N-(4-phenanthren-9-ylphenyl)benzo[a]fluoren-6-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cc4ccccc4c4c3-c3ccccc3C4(C)C)cccc21
InChIInChI=1S/C54H41N/c1-53(2)45-24-13-11-22-42(45)50-47(53)26-15-27-48(50)55(49-33-36-17-6-8-19-39(36)52-51(49)43-23-12-14-25-46(43)54(52,3)4)37-30-28-34(29-31-37)44-32-35-16-5-7-18-38(35)40-20-9-10-21-41(40)44/h5-33H,1-4H3
InChIKeyVGYMROITILHNEV-UHFFFAOYSA-N
MW703.93 g/mol
LogP14.90
Rot. Bonds4

About N-(9,9-dimethylfluoren-4-yl)-11,11-dimethyl-N-(4-phenanthren-9-ylphenyl)benzo[a]fluoren-6-amine

N-(9,9-dimethylfluoren-4-yl)-11,11-dimethyl-N-(4-phenanthren-9-ylphenyl)benzo[a]fluoren-6-amine (PubChem CID 164929229) has the molecular formula C54H41N and a molecular weight of 703.93 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-4-yl)-11,11-dimethyl-N-(4-phenanthren-9-ylphenyl)benzo[a]fluoren-6-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-4-yl)-11,11-dimethyl-N-(4-phenanthren-9-ylphenyl)benzo[a]fluoren-6-amine
PubChem CID164929229
Molecular FormulaC54H41N
Molecular Weight703.93 g/mol
Exact Mass703.32
IUPAC NameN-(9,9-dimethylfluoren-4-yl)-11,11-dimethyl-N-(4-phenanthren-9-ylphenyl)benzo[a]fluoren-6-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cc4ccccc4c4c3-c3ccccc3C4(C)C)cccc21
InChIInChI=1S/C54H41N/c1-53(2)45-24-13-11-22-42(45)50-47(53)26-15-27-48(50)55(49-33-36-17-6-8-19-39(36)52-51(49)43-23-12-14-25-46(43)54(52,3)4)37-30-28-34(29-31-37)44-32-35-16-5-7-18-38(35)40-20-9-10-21-41(40)44/h5-33H,1-4H3
InChIKeyVGYMROITILHNEV-UHFFFAOYSA-N
XLogP14.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.93
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(9,9-dimethylfluoren-4-yl)-11,11-dimethyl-N-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]benzo[a]fluoren-6-amine
CID 164929284
N-(9,9-dimethylfluoren-4-yl)-11,11-dimethyl-N-naphthalen-2-ylbenzo[a]fluoren-6-amine
CID 164929456
N-(11,11-dimethylbenzo[a]fluoren-6-yl)-11,11-dimethyl-N-[4-(4-phenylphenyl)phenyl]benzo[a]fluoren-6-amine
CID 164929320
N-(4-chrysen-6-ylphenyl)-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)fluoren-4-amine
CID 170139291
N-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-4-amine
CID 164929204
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-11,11-dimethyl-N-(4-phenylphenyl)benzo[a]fluoren-6-amine
CID 164929236
N-(3,5-diphenylphenyl)-11,11-dimethyl-N-(4-phenylphenyl)benzo[a]fluoren-6-amine
CID 164929438
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-11,11-dimethyl-N-(4-naphthalen-1-ylphenyl)benzo[a]fluoren-6-amine
CID 164929576
11,11-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]benzo[a]fluoren-6-amine
CID 164929259
N-(4-chrysen-6-ylphenyl)-9,9-dimethyl-N-(3-phenylphenyl)fluoren-4-amine
CID 170139279
N-(11,11-dimethylbenzo[a]fluoren-6-yl)-11,11-dimethyl-N-phenanthren-9-ylbenzo[a]fluoren-6-amine
CID 164929478
N-[4-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 164929419

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-4-yl)-11,11-dimethyl-N-(4-phenanthren-9-ylphenyl)benzo[a]fluoren-6-amine?
The IUPAC name of N-(9,9-dimethylfluoren-4-yl)-11,11-dimethyl-N-(4-phenanthren-9-ylphenyl)benzo[a]fluoren-6-amine (CID 164929229) is N-(9,9-dimethylfluoren-4-yl)-11,11-dimethyl-N-(4-phenanthren-9-ylphenyl)benzo[a]fluoren-6-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-4-yl)-11,11-dimethyl-N-(4-phenanthren-9-ylphenyl)benzo[a]fluoren-6-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-4-yl)-11,11-dimethyl-N-(4-phenanthren-9-ylphenyl)benzo[a]fluoren-6-amine is CC1(C)c2ccccc2-c2c(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cc4ccccc4c4c3-c3ccccc3C4(C)C)cccc21.
What is the InChIKey of N-(9,9-dimethylfluoren-4-yl)-11,11-dimethyl-N-(4-phenanthren-9-ylphenyl)benzo[a]fluoren-6-amine?
The InChIKey is VGYMROITILHNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41N/c1-53(2)45-24-13-11-22-42(45)50-47(53)26-15-27-48(50)55(49-33-36-17-6-8-19-39(36)52-51(49)43-23-12-14-25-46(43)54(52,3)4)37-30-28-34(29-31-37)44-32-35-16-5-7-18-38(35)40-20-9-10-21-41(40)44/h5-33H,1-4H3.
What are the key properties of N-(9,9-dimethylfluoren-4-yl)-11,11-dimethyl-N-(4-phenanthren-9-ylphenyl)benzo[a]fluoren-6-amine?
N-(9,9-dimethylfluoren-4-yl)-11,11-dimethyl-N-(4-phenanthren-9-ylphenyl)benzo[a]fluoren-6-amine has a molecular weight of 703.93 g/mol, XLogP of 14.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-4-yl)-11,11-dimethyl-N-(4-phenanthren-9-ylphenyl)benzo[a]fluoren-6-amine is sourced from PubChem (CID 164929229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).