4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine

C70H55N3 — CID 58250924

IUPAC4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
SMILESCc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc(N(C)c6cccc(-c7ccc8c(c7)CC8)c6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C70H55N3/c1-50-16-18-53(19-17-50)57-30-40-66(41-31-57)72(64-36-26-54(27-37-64)51-10-5-3-6-11-51)68-44-46-69(47-45-68)73(65-38-28-55(29-39-65)52-12-7-4-8-13-52)67-42-32-58(33-43-67)56-24-34-63(35-25-56)71(2)70-15-9-14-60(49-70)62-23-21-59-20-22-61(59)48-62/h3-19,21,23-49H,20,22H2,1-2H3
InChIKeyNXYORVGCOPXEJZ-UHFFFAOYSA-N
MW938.23 g/mol
LogP19.14
Rot. Bonds13

About 4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine

4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine (PubChem CID 58250924) has the molecular formula C70H55N3 and a molecular weight of 938.23 g/mol. Its IUPAC name is 4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
PubChem CID58250924
Molecular FormulaC70H55N3
Molecular Weight938.23 g/mol
Exact Mass937.44
IUPAC Name4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
SMILESCc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc(N(C)c6cccc(-c7ccc8c(c7)CC8)c6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C70H55N3/c1-50-16-18-53(19-17-50)57-30-40-66(41-31-57)72(64-36-26-54(27-37-64)51-10-5-3-6-11-51)68-44-46-69(47-45-68)73(65-38-28-55(29-39-65)52-12-7-4-8-13-52)67-42-32-58(33-43-67)56-24-34-63(35-25-56)71(2)70-15-9-14-60(49-70)62-23-21-59-20-22-61(59)48-62/h3-19,21,23-49H,20,22H2,1-2H3
InChIKeyNXYORVGCOPXEJZ-UHFFFAOYSA-N
XLogP19.14
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.23
LogP ≤ 519.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine with MolForge

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Related Compounds

3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]-N-phenylaniline
CID 71009597
N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline
CID 58251007
4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]phenyl]-N-methylaniline
CID 58251076
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[4-(N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]anilino)phenyl]phenyl]-7,9,9-trimethylfluoren-2-amine
CID 118065696
N-(4-methylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline
CID 58410428
1-N-(4-methylphenyl)-4-N-[4-[4-[3-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 22944759
N-methyl-4-[3-(4-methylphenyl)phenyl]-N-phenylaniline
CID 58151391
N,N-bis(4-methylphenyl)-3-phenylaniline
CID 140818331
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-methylaniline
CID 58250969
1-N-[3-(9H-fluoren-3-yl)phenyl]-1-N-methyl-4-N,4-N-diphenylbenzene-1,4-diamine
CID 121465238
1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 58038448
1-N-methyl-1-N,4-N-bis(4-methylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 59431689

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine (CID 58250924) is 4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine is Cc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc(N(C)c6cccc(-c7ccc8c(c7)CC8)c6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine?
The InChIKey is NXYORVGCOPXEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H55N3/c1-50-16-18-53(19-17-50)57-30-40-66(41-31-57)72(64-36-26-54(27-37-64)51-10-5-3-6-11-51)68-44-46-69(47-45-68)73(65-38-28-55(29-39-65)52-12-7-4-8-13-52)67-42-32-58(33-43-67)56-24-34-63(35-25-56)71(2)70-15-9-14-60(49-70)62-23-21-59-20-22-61(59)48-62/h3-19,21,23-49H,20,22H2,1-2H3.
What are the key properties of 4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine?
4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine has a molecular weight of 938.23 g/mol, XLogP of 19.14, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 58250924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).