4-[(3E)-6-[(Z)-(1,1-dimethyl-3-methylideneinden-2-ylidene)methyl]-5-methylidenehepta-1,3,6-trien-4-yl]-3-phenyl-N,N-bis(4-phenylphenyl)aniline

C57H47N — CID 145117450

IUPAC4-[(3E)-6-[(Z)-(1,1-dimethyl-3-methylideneinden-2-ylidene)methyl]-5-methylidenehepta-1,3,6-trien-4-yl]-3-phenyl-N,N-bis(4-phenylphenyl)aniline
SMILESC=C/C=C(\C(=C)C(=C)/C=C1/C(=C)c2ccccc2C1(C)C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1-c1ccccc1
InChIInChI=1S/C57H47N/c1-7-19-51(41(3)40(2)38-56-42(4)52-26-17-18-27-55(52)57(56,5)6)53-37-36-50(39-54(53)47-24-15-10-16-25-47)58(48-32-28-45(29-33-48)43-20-11-8-12-21-43)49-34-30-46(31-35-49)44-22-13-9-14-23-44/h7-39H,1-4H2,5-6H3/b51-19+,56-38+
InChIKeyQAXZABVHWRYHJG-CAHXFCCRSA-N
MW746.01 g/mol
LogP15.77
Rot. Bonds11

About 4-[(3E)-6-[(Z)-(1,1-dimethyl-3-methylideneinden-2-ylidene)methyl]-5-methylidenehepta-1,3,6-trien-4-yl]-3-phenyl-N,N-bis(4-phenylphenyl)aniline

4-[(3E)-6-[(Z)-(1,1-dimethyl-3-methylideneinden-2-ylidene)methyl]-5-methylidenehepta-1,3,6-trien-4-yl]-3-phenyl-N,N-bis(4-phenylphenyl)aniline (PubChem CID 145117450) has the molecular formula C57H47N and a molecular weight of 746.01 g/mol. Its IUPAC name is 4-[(3E)-6-[(Z)-(1,1-dimethyl-3-methylideneinden-2-ylidene)methyl]-5-methylidenehepta-1,3,6-trien-4-yl]-3-phenyl-N,N-bis(4-phenylphenyl)aniline.

Molecular Properties

Compound Name4-[(3E)-6-[(Z)-(1,1-dimethyl-3-methylideneinden-2-ylidene)methyl]-5-methylidenehepta-1,3,6-trien-4-yl]-3-phenyl-N,N-bis(4-phenylphenyl)aniline
PubChem CID145117450
Molecular FormulaC57H47N
Molecular Weight746.01 g/mol
Exact Mass745.37
IUPAC Name4-[(3E)-6-[(Z)-(1,1-dimethyl-3-methylideneinden-2-ylidene)methyl]-5-methylidenehepta-1,3,6-trien-4-yl]-3-phenyl-N,N-bis(4-phenylphenyl)aniline
SMILESC=C/C=C(\C(=C)C(=C)/C=C1/C(=C)c2ccccc2C1(C)C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1-c1ccccc1
InChIInChI=1S/C57H47N/c1-7-19-51(41(3)40(2)38-56-42(4)52-26-17-18-27-55(52)57(56,5)6)53-37-36-50(39-54(53)47-24-15-10-16-25-47)58(48-32-28-45(29-33-48)43-20-11-8-12-21-43)49-34-30-46(31-35-49)44-22-13-9-14-23-44/h7-39H,1-4H2,5-6H3/b51-19+,56-38+
InChIKeyQAXZABVHWRYHJG-CAHXFCCRSA-N
XLogP15.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.01
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-3-amine
CID 121285785
N-[3,4-bis(4-phenylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 134198401
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
4-[(2Z,4Z)-2-(9,9-dimethylfluoren-2-yl)hexa-2,4-dien-3-yl]-3-phenyl-N,N-bis(4-phenylphenyl)aniline
CID 146631311
N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)triphenylen-2-amine
CID 176605475
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine
CID 158242505
N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)-2-phenylphenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 137389722
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118146254
N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenylaniline
CID 59757697
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
N-[4-[4-(2,5-diphenylphenyl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 156578688
[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]boronic acid;ethene
CID 144631341

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-6-[(Z)-(1,1-dimethyl-3-methylideneinden-2-ylidene)methyl]-5-methylidenehepta-1,3,6-trien-4-yl]-3-phenyl-N,N-bis(4-phenylphenyl)aniline?
The IUPAC name of 4-[(3E)-6-[(Z)-(1,1-dimethyl-3-methylideneinden-2-ylidene)methyl]-5-methylidenehepta-1,3,6-trien-4-yl]-3-phenyl-N,N-bis(4-phenylphenyl)aniline (CID 145117450) is 4-[(3E)-6-[(Z)-(1,1-dimethyl-3-methylideneinden-2-ylidene)methyl]-5-methylidenehepta-1,3,6-trien-4-yl]-3-phenyl-N,N-bis(4-phenylphenyl)aniline.
What is the SMILES notation for 4-[(3E)-6-[(Z)-(1,1-dimethyl-3-methylideneinden-2-ylidene)methyl]-5-methylidenehepta-1,3,6-trien-4-yl]-3-phenyl-N,N-bis(4-phenylphenyl)aniline?
The canonical SMILES for 4-[(3E)-6-[(Z)-(1,1-dimethyl-3-methylideneinden-2-ylidene)methyl]-5-methylidenehepta-1,3,6-trien-4-yl]-3-phenyl-N,N-bis(4-phenylphenyl)aniline is C=C/C=C(\C(=C)C(=C)/C=C1/C(=C)c2ccccc2C1(C)C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1-c1ccccc1.
What is the InChIKey of 4-[(3E)-6-[(Z)-(1,1-dimethyl-3-methylideneinden-2-ylidene)methyl]-5-methylidenehepta-1,3,6-trien-4-yl]-3-phenyl-N,N-bis(4-phenylphenyl)aniline?
The InChIKey is QAXZABVHWRYHJG-CAHXFCCRSA-N. The full InChI is InChI=1S/C57H47N/c1-7-19-51(41(3)40(2)38-56-42(4)52-26-17-18-27-55(52)57(56,5)6)53-37-36-50(39-54(53)47-24-15-10-16-25-47)58(48-32-28-45(29-33-48)43-20-11-8-12-21-43)49-34-30-46(31-35-49)44-22-13-9-14-23-44/h7-39H,1-4H2,5-6H3/b51-19+,56-38+.
What are the key properties of 4-[(3E)-6-[(Z)-(1,1-dimethyl-3-methylideneinden-2-ylidene)methyl]-5-methylidenehepta-1,3,6-trien-4-yl]-3-phenyl-N,N-bis(4-phenylphenyl)aniline?
4-[(3E)-6-[(Z)-(1,1-dimethyl-3-methylideneinden-2-ylidene)methyl]-5-methylidenehepta-1,3,6-trien-4-yl]-3-phenyl-N,N-bis(4-phenylphenyl)aniline has a molecular weight of 746.01 g/mol, XLogP of 15.77, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-6-[(Z)-(1,1-dimethyl-3-methylideneinden-2-ylidene)methyl]-5-methylidenehepta-1,3,6-trien-4-yl]-3-phenyl-N,N-bis(4-phenylphenyl)aniline is sourced from PubChem (CID 145117450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).