N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylphenyl]-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenanthren-9-amine

C53H43N — CID 155416824

IUPACN-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylphenyl]-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenanthren-9-amine
SMILESCC1(C)c2ccccc2C2C=CC(N(c3ccc(-c4cccc(C5=CCCC=C5)c4)c(-c4ccccc4)c3)c3cc4ccccc4c4ccccc34)=CC21
InChIInChI=1S/C53H43N/c1-53(2)50-27-14-13-25-46(50)47-31-29-42(35-51(47)53)54(52-33-40-20-9-10-23-43(40)45-24-11-12-26-48(45)52)41-28-30-44(49(34-41)37-18-7-4-8-19-37)39-22-15-21-38(32-39)36-16-5-3-6-17-36/h4-5,7-35,47,51H,3,6H2,1-2H3
InChIKeyWXCNIVIVNQPZEP-UHFFFAOYSA-N
MW693.93 g/mol
LogP14.34
Rot. Bonds6

About N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylphenyl]-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenanthren-9-amine

N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylphenyl]-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenanthren-9-amine (PubChem CID 155416824) has the molecular formula C53H43N and a molecular weight of 693.93 g/mol. Its IUPAC name is N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylphenyl]-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenanthren-9-amine.

Molecular Properties

Compound NameN-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylphenyl]-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenanthren-9-amine
PubChem CID155416824
Molecular FormulaC53H43N
Molecular Weight693.93 g/mol
Exact Mass693.34
IUPAC NameN-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylphenyl]-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenanthren-9-amine
SMILESCC1(C)c2ccccc2C2C=CC(N(c3ccc(-c4cccc(C5=CCCC=C5)c4)c(-c4ccccc4)c3)c3cc4ccccc4c4ccccc34)=CC21
InChIInChI=1S/C53H43N/c1-53(2)50-27-14-13-25-46(50)47-31-29-42(35-51(47)53)54(52-33-40-20-9-10-23-43(40)45-24-11-12-26-48(45)52)41-28-30-44(49(34-41)37-18-7-4-8-19-37)39-22-15-21-38(32-39)36-16-5-3-6-17-36/h4-5,7-35,47,51H,3,6H2,1-2H3
InChIKeyWXCNIVIVNQPZEP-UHFFFAOYSA-N
XLogP14.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.93
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylphenyl]-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenanthren-9-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[2-[2-(N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-4-phenylanilino)phenyl]phenyl]phenyl]-N-phenyltriphenylen-2-amine
CID 155010298
N-[4-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
CID 157466743
N-(4-cyclohexa-1,5-dien-1-yl-6-phenylcyclohexa-1,5-dien-1-yl)-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-6,7-dihydrophenanthren-3-amine
CID 123855546
N-(4-phenylphenyl)-N-[3-phenyl-4-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 121477390
5-cyclohexa-1,3-dien-1-yl-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 170282180
4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenyl-N,N-bis[3-phenyl-4-(4-phenylphenyl)phenyl]aniline
CID 166990153
N-[(3R,4R)-3-methyl-4-phenylcyclohexa-1,5-dien-1-yl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine
CID 174001217
3-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-1-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-1-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzene-1,3-diamine
CID 118485801
1-cyclohexa-1,5-dien-1-yl-3-(2-phenylphenyl)benzene
CID 145066213
N-[3-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine
CID 170299190
N-(9,9-dimethylfluoren-2-yl)-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
CID 155304715
4-[2-[4-(N-(4-cyclohexa-1,5-dien-1-ylphenyl)anilino)phenyl]phenyl]-N,3-diphenyl-N-(4-phenylphenyl)aniline
CID 155393010

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylphenyl]-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenanthren-9-amine?
The IUPAC name of N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylphenyl]-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenanthren-9-amine (CID 155416824) is N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylphenyl]-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenanthren-9-amine.
What is the SMILES notation for N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylphenyl]-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenanthren-9-amine?
The canonical SMILES for N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylphenyl]-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenanthren-9-amine is CC1(C)c2ccccc2C2C=CC(N(c3ccc(-c4cccc(C5=CCCC=C5)c4)c(-c4ccccc4)c3)c3cc4ccccc4c4ccccc34)=CC21.
What is the InChIKey of N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylphenyl]-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenanthren-9-amine?
The InChIKey is WXCNIVIVNQPZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43N/c1-53(2)50-27-14-13-25-46(50)47-31-29-42(35-51(47)53)54(52-33-40-20-9-10-23-43(40)45-24-11-12-26-48(45)52)41-28-30-44(49(34-41)37-18-7-4-8-19-37)39-22-15-21-38(32-39)36-16-5-3-6-17-36/h4-5,7-35,47,51H,3,6H2,1-2H3.
What are the key properties of N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylphenyl]-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenanthren-9-amine?
N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylphenyl]-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenanthren-9-amine has a molecular weight of 693.93 g/mol, XLogP of 14.34, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylphenyl]-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenanthren-9-amine is sourced from PubChem (CID 155416824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).