N-[3-[2-(2-butan-2-ylphenyl)-3-methylphenyl]phenyl]-3-(9,9-diphenylfluoren-3-yl)-N-[(3E)-3-phenylhexa-3,5-dienyl]aniline;ethane

C68H63N — CID 156827283

IUPACN-[3-[2-(2-butan-2-ylphenyl)-3-methylphenyl]phenyl]-3-(9,9-diphenylfluoren-3-yl)-N-[(3E)-3-phenylhexa-3,5-dienyl]aniline;ethane
SMILESC=C/C=C(\CCN(c1cccc(-c2ccc3c(c2)-c2ccccc2C3(c2ccccc2)c2ccccc2)c1)c1cccc(-c2cccc(C)c2-c2ccccc2C(C)CC)c1)c1ccccc1.CC
InChIInChI=1S/C66H57N.C2H6/c1-5-23-49(50-25-10-7-11-26-50)42-43-67(57-34-22-28-53(45-57)59-38-20-24-48(4)65(59)61-37-17-16-35-58(61)47(3)6-2)56-33-21-27-51(44-56)52-40-41-64-62(46-52)60-36-18-19-39-63(60)66(64,54-29-12-8-13-30-54)55-31-14-9-15-32-55;1-2/h5,7-41,44-47H,1,6,42-43H2,2-4H3;1-2H3/b49-23+;
InChIKeyBDUFWUZJAKUBGD-LICLVMRMSA-N
MW894.26 g/mol
LogP18.70
Rot. Bonds14

About N-[3-[2-(2-butan-2-ylphenyl)-3-methylphenyl]phenyl]-3-(9,9-diphenylfluoren-3-yl)-N-[(3E)-3-phenylhexa-3,5-dienyl]aniline;ethane

N-[3-[2-(2-butan-2-ylphenyl)-3-methylphenyl]phenyl]-3-(9,9-diphenylfluoren-3-yl)-N-[(3E)-3-phenylhexa-3,5-dienyl]aniline;ethane (PubChem CID 156827283) has the molecular formula C68H63N and a molecular weight of 894.26 g/mol. Its IUPAC name is N-[3-[2-(2-butan-2-ylphenyl)-3-methylphenyl]phenyl]-3-(9,9-diphenylfluoren-3-yl)-N-[(3E)-3-phenylhexa-3,5-dienyl]aniline;ethane.

Molecular Properties

Compound NameN-[3-[2-(2-butan-2-ylphenyl)-3-methylphenyl]phenyl]-3-(9,9-diphenylfluoren-3-yl)-N-[(3E)-3-phenylhexa-3,5-dienyl]aniline;ethane
PubChem CID156827283
Molecular FormulaC68H63N
Molecular Weight894.26 g/mol
Exact Mass893.50
IUPAC NameN-[3-[2-(2-butan-2-ylphenyl)-3-methylphenyl]phenyl]-3-(9,9-diphenylfluoren-3-yl)-N-[(3E)-3-phenylhexa-3,5-dienyl]aniline;ethane
SMILESC=C/C=C(\CCN(c1cccc(-c2ccc3c(c2)-c2ccccc2C3(c2ccccc2)c2ccccc2)c1)c1cccc(-c2cccc(C)c2-c2ccccc2C(C)CC)c1)c1ccccc1.CC
InChIInChI=1S/C66H57N.C2H6/c1-5-23-49(50-25-10-7-11-26-50)42-43-67(57-34-22-28-53(45-57)59-38-20-24-48(4)65(59)61-37-17-16-35-58(61)47(3)6-2)56-33-21-27-51(44-56)52-40-41-64-62(46-52)60-36-18-19-39-63(60)66(64,54-29-12-8-13-30-54)55-31-14-9-15-32-55;1-2/h5,7-41,44-47H,1,6,42-43H2,2-4H3;1-2H3/b49-23+;
InChIKeyBDUFWUZJAKUBGD-LICLVMRMSA-N
XLogP18.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.26
LogP ≤ 518.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[3-[2-(2-butan-2-ylphenyl)-3-methylphenyl]phenyl]-3-(9,9-diphenylfluoren-3-yl)-N-[(3E)-3-phenylhexa-3,5-dienyl]aniline;ethane 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-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline
CID 156827085
3-(9,9-diphenylfluoren-3-yl)-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]-N-phenylaniline
CID 162510737
N,N-bis[3-(9,9-diphenylfluoren-3-yl)phenyl]-3-phenylaniline
CID 162510714
N-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118155143
4-(9,9-diphenylfluoren-3-yl)-N,N-diethylaniline;ethane
CID 159780690
3,9,9-triphenylfluorene
CID 140844354
3-(2-methylphenyl)-9,9-diphenylfluorene;3-[3-(2-methylphenyl)phenyl]-9,9-diphenylfluorene;3-[3-(3-methylphenyl)phenyl]-9,9-diphenylfluorene;3-[3-(4-methylphenyl)phenyl]-9,9-diphenylfluorene
CID 165031307
N,N-bis[3-(9,9-diphenylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-3-amine
CID 154972931
1-methyl-6-[3-(2-methyl-9-phenylfluoren-9-yl)phenyl]-9,9-diphenylfluorene
CID 144938931
9,9-dimethyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-N-[3-(4-phenylphenyl)phenyl]fluoren-3-amine
CID 170375601
2-[(9,9-diphenylfluoren-2-yl)-naphthalen-1-ylmethyl]-6,9,9-triphenylfluorene
CID 142604775
N-[3-(9,9-diphenylfluoren-3-yl)phenyl]-9,9-diphenyl-N-[2-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 121423779

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-butan-2-ylphenyl)-3-methylphenyl]phenyl]-3-(9,9-diphenylfluoren-3-yl)-N-[(3E)-3-phenylhexa-3,5-dienyl]aniline;ethane?
The IUPAC name of N-[3-[2-(2-butan-2-ylphenyl)-3-methylphenyl]phenyl]-3-(9,9-diphenylfluoren-3-yl)-N-[(3E)-3-phenylhexa-3,5-dienyl]aniline;ethane (CID 156827283) is N-[3-[2-(2-butan-2-ylphenyl)-3-methylphenyl]phenyl]-3-(9,9-diphenylfluoren-3-yl)-N-[(3E)-3-phenylhexa-3,5-dienyl]aniline;ethane.
What is the SMILES notation for N-[3-[2-(2-butan-2-ylphenyl)-3-methylphenyl]phenyl]-3-(9,9-diphenylfluoren-3-yl)-N-[(3E)-3-phenylhexa-3,5-dienyl]aniline;ethane?
The canonical SMILES for N-[3-[2-(2-butan-2-ylphenyl)-3-methylphenyl]phenyl]-3-(9,9-diphenylfluoren-3-yl)-N-[(3E)-3-phenylhexa-3,5-dienyl]aniline;ethane is C=C/C=C(\CCN(c1cccc(-c2ccc3c(c2)-c2ccccc2C3(c2ccccc2)c2ccccc2)c1)c1cccc(-c2cccc(C)c2-c2ccccc2C(C)CC)c1)c1ccccc1.CC.
What is the InChIKey of N-[3-[2-(2-butan-2-ylphenyl)-3-methylphenyl]phenyl]-3-(9,9-diphenylfluoren-3-yl)-N-[(3E)-3-phenylhexa-3,5-dienyl]aniline;ethane?
The InChIKey is BDUFWUZJAKUBGD-LICLVMRMSA-N. The full InChI is InChI=1S/C66H57N.C2H6/c1-5-23-49(50-25-10-7-11-26-50)42-43-67(57-34-22-28-53(45-57)59-38-20-24-48(4)65(59)61-37-17-16-35-58(61)47(3)6-2)56-33-21-27-51(44-56)52-40-41-64-62(46-52)60-36-18-19-39-63(60)66(64,54-29-12-8-13-30-54)55-31-14-9-15-32-55;1-2/h5,7-41,44-47H,1,6,42-43H2,2-4H3;1-2H3/b49-23+;.
What are the key properties of N-[3-[2-(2-butan-2-ylphenyl)-3-methylphenyl]phenyl]-3-(9,9-diphenylfluoren-3-yl)-N-[(3E)-3-phenylhexa-3,5-dienyl]aniline;ethane?
N-[3-[2-(2-butan-2-ylphenyl)-3-methylphenyl]phenyl]-3-(9,9-diphenylfluoren-3-yl)-N-[(3E)-3-phenylhexa-3,5-dienyl]aniline;ethane has a molecular weight of 894.26 g/mol, XLogP of 18.70, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-butan-2-ylphenyl)-3-methylphenyl]phenyl]-3-(9,9-diphenylfluoren-3-yl)-N-[(3E)-3-phenylhexa-3,5-dienyl]aniline;ethane is sourced from PubChem (CID 156827283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).