3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol

C74H60N2O — CID 143561120

IUPAC3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol
SMILESC=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccc(N(c4ccc(C5=CCC(C)C=C5)cc4)c4ccc5c6c(ccc5c4)-c4ccccc4C6(C)C)cc3)cc2)c2ccc3c4c(ccc3c2)-c2ccccc2C4(C)O)cc1
InChIInChI=1S/C74H60N2O/c1-7-13-49(8-2)50-22-32-57(33-23-50)75(62-41-45-64-56(47-62)31-43-68-66-15-10-12-17-70(66)74(6,77)72(64)68)59-36-26-53(27-37-59)54-28-38-60(39-29-54)76(58-34-24-52(25-35-58)51-20-18-48(3)19-21-51)61-40-44-63-55(46-61)30-42-67-65-14-9-11-16-69(65)73(4,5)71(63)67/h7-18,20-48,77H,1-2,19H2,3-6H3/b49-13+
InChIKeyUXKGNIIULYWJHA-AWBFYARFSA-N
MW993.31 g/mol
LogP19.88
Rot. Bonds11

About 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol

3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol (PubChem CID 143561120) has the molecular formula C74H60N2O and a molecular weight of 993.31 g/mol. Its IUPAC name is 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol.

Molecular Properties

Compound Name3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol
PubChem CID143561120
Molecular FormulaC74H60N2O
Molecular Weight993.31 g/mol
Exact Mass992.47
IUPAC Name3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol
SMILESC=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccc(N(c4ccc(C5=CCC(C)C=C5)cc4)c4ccc5c6c(ccc5c4)-c4ccccc4C6(C)C)cc3)cc2)c2ccc3c4c(ccc3c2)-c2ccccc2C4(C)O)cc1
InChIInChI=1S/C74H60N2O/c1-7-13-49(8-2)50-22-32-57(33-23-50)75(62-41-45-64-56(47-62)31-43-68-66-15-10-12-17-70(66)74(6,77)72(64)68)59-36-26-53(27-37-59)54-28-38-60(39-29-54)76(58-34-24-52(25-35-58)51-20-18-48(3)19-21-51)61-40-44-63-55(46-61)30-42-67-65-14-9-11-16-69(65)73(4,5)71(63)67/h7-18,20-48,77H,1-2,19H2,3-6H3/b49-13+
InChIKeyUXKGNIIULYWJHA-AWBFYARFSA-N
XLogP19.88
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.31
LogP ≤ 519.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol with MolForge

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Related Compounds

N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-10,10,12,12-tetramethyl-4-phenyl-N-(4-phenylphenyl)indeno[2,1-b]fluoren-8-amine
CID 142541092
16,16-dimethyl-N-phenyl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine
CID 164721855
24,24-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-amine
CID 164721921
N-[4-(11,11-dimethylbenzo[a]fluoren-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 139363610
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-1-amine
CID 153369534
N-(11,11-dimethylbenzo[a]fluoren-3-yl)-11,11-dimethyl-N-(4-phenylphenyl)benzo[b]fluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-N-(4-phenylphenyl)benzo[a]fluoren-3-amine;N-(9,9-dimethylfluoren-3-yl)-11,11-dimethyl-N-(4-phenylphenyl)benzo[a]fluoren-3-amine
CID 159039363
N-(4-dibenzofuran-4-ylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-amine
CID 142540810
11,11-dimethyl-N,N-diphenylbenzo[a]fluoren-3-amine;11,11-dimethyl-N,N-diphenyl-2-[4-(N-phenylanilino)phenyl]benzo[b]fluoren-8-amine;11,11-dimethyl-N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]benzo[b]fluoren-2-amine
CID 163735962
N-(9,9-dimethylfluoren-2-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 155112365
N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[benzo[a]fluorene-11,9'-fluorene]-3-amine
CID 145144939
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]naphthalen-2-amine
CID 143685031
12,12-dimethyl-N,N-bis(4-naphthalen-2-ylphenyl)fluoreno[1,2-b][1]benzofuran-8-amine
CID 146647827

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol?
The IUPAC name of 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol (CID 143561120) is 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol.
What is the SMILES notation for 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol?
The canonical SMILES for 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol is C=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccc(N(c4ccc(C5=CCC(C)C=C5)cc4)c4ccc5c6c(ccc5c4)-c4ccccc4C6(C)C)cc3)cc2)c2ccc3c4c(ccc3c2)-c2ccccc2C4(C)O)cc1.
What is the InChIKey of 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol?
The InChIKey is UXKGNIIULYWJHA-AWBFYARFSA-N. The full InChI is InChI=1S/C74H60N2O/c1-7-13-49(8-2)50-22-32-57(33-23-50)75(62-41-45-64-56(47-62)31-43-68-66-15-10-12-17-70(66)74(6,77)72(64)68)59-36-26-53(27-37-59)54-28-38-60(39-29-54)76(58-34-24-52(25-35-58)51-20-18-48(3)19-21-51)61-40-44-63-55(46-61)30-42-67-65-14-9-11-16-69(65)73(4,5)71(63)67/h7-18,20-48,77H,1-2,19H2,3-6H3/b49-13+.
What are the key properties of 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol?
3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol has a molecular weight of 993.31 g/mol, XLogP of 19.88, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol is sourced from PubChem (CID 143561120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).