4-cyclohepta-1,3,5-trien-1-yl-N-[4-[2-methyl-3-[(Z)-2-(3-methyl-1-benzofuran-2-yl)ethenyl]indol-1-yl]phenyl]-N-(4-phenylphenyl)aniline

C51H40N2O — CID 144907035

IUPAC4-cyclohepta-1,3,5-trien-1-yl-N-[4-[2-methyl-3-[(Z)-2-(3-methyl-1-benzofuran-2-yl)ethenyl]indol-1-yl]phenyl]-N-(4-phenylphenyl)aniline
SMILESCc1c(/C=C\c2c(C)n(-c3ccc(N(c4ccc(C5=CC=CC=CC5)cc4)c4ccc(-c5ccccc5)cc4)cc3)c3ccccc23)oc2ccccc12
InChIInChI=1S/C51H40N2O/c1-36-46-18-11-13-21-51(46)54-50(36)35-34-47-37(2)52(49-20-12-10-19-48(47)49)42-30-32-45(33-31-42)53(44-28-24-41(25-29-44)39-16-8-5-9-17-39)43-26-22-40(23-27-43)38-14-6-3-4-7-15-38/h3-14,16-35H,15H2,1-2H3/b35-34-
InChIKeyYEKBGDNNTCKAGT-KNWKATPGSA-N
MW696.89 g/mol
LogP14.20
Rot. Bonds8

About 4-cyclohepta-1,3,5-trien-1-yl-N-[4-[2-methyl-3-[(Z)-2-(3-methyl-1-benzofuran-2-yl)ethenyl]indol-1-yl]phenyl]-N-(4-phenylphenyl)aniline

4-cyclohepta-1,3,5-trien-1-yl-N-[4-[2-methyl-3-[(Z)-2-(3-methyl-1-benzofuran-2-yl)ethenyl]indol-1-yl]phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 144907035) has the molecular formula C51H40N2O and a molecular weight of 696.89 g/mol. Its IUPAC name is 4-cyclohepta-1,3,5-trien-1-yl-N-[4-[2-methyl-3-[(Z)-2-(3-methyl-1-benzofuran-2-yl)ethenyl]indol-1-yl]phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name4-cyclohepta-1,3,5-trien-1-yl-N-[4-[2-methyl-3-[(Z)-2-(3-methyl-1-benzofuran-2-yl)ethenyl]indol-1-yl]phenyl]-N-(4-phenylphenyl)aniline
PubChem CID144907035
Molecular FormulaC51H40N2O
Molecular Weight696.89 g/mol
Exact Mass696.31
IUPAC Name4-cyclohepta-1,3,5-trien-1-yl-N-[4-[2-methyl-3-[(Z)-2-(3-methyl-1-benzofuran-2-yl)ethenyl]indol-1-yl]phenyl]-N-(4-phenylphenyl)aniline
SMILESCc1c(/C=C\c2c(C)n(-c3ccc(N(c4ccc(C5=CC=CC=CC5)cc4)c4ccc(-c5ccccc5)cc4)cc3)c3ccccc23)oc2ccccc12
InChIInChI=1S/C51H40N2O/c1-36-46-18-11-13-21-51(46)54-50(36)35-34-47-37(2)52(49-20-12-10-19-48(47)49)42-30-32-45(33-31-42)53(44-28-24-41(25-29-44)39-16-8-5-9-17-39)43-26-22-40(23-27-43)38-14-6-3-4-7-15-38/h3-14,16-35H,15H2,1-2H3/b35-34-
InChIKeyYEKBGDNNTCKAGT-KNWKATPGSA-N
XLogP14.20
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.89
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-[3-[(Z)-but-1-enyl]-2-methylindol-1-yl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 167139489
N-[4-[4-[3-(4-dibenzofuran-2-ylphenyl)carbazol-9-yl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118402378
N-[4-[4-[3-[(Z)-but-1-en-3-ynyl]-2-methylindol-1-yl]phenyl]phenyl]-N-methyl-4-phenylaniline
CID 145302967
N-[4-[4-[3,6-bis(4-dibenzofuran-2-ylphenyl)carbazol-9-yl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118402366
N-(4-carbazol-9-ylphenyl)-N-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 146578329
N-(4-dibenzofuran-3-ylphenyl)-N-phenyl-4-[9-(4-phenylphenyl)carbazol-3-yl]aniline
CID 90376825
4-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)-N-[4-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
CID 154935369
N-[4-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-4-phenylaniline
CID 118405567
N-(4-carbazol-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 131972152
4-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]-N,N-bis(4-dibenzofuran-2-ylphenyl)aniline
CID 58510759
N-[4-[4-[4-(N-(4-carbazol-9-ylphenyl)anilino)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 156545419
N-[4-[3-dibenzofuran-2-yl-5-(9-phenylcarbazol-3-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 121443574

Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta-1,3,5-trien-1-yl-N-[4-[2-methyl-3-[(Z)-2-(3-methyl-1-benzofuran-2-yl)ethenyl]indol-1-yl]phenyl]-N-(4-phenylphenyl)aniline?
The IUPAC name of 4-cyclohepta-1,3,5-trien-1-yl-N-[4-[2-methyl-3-[(Z)-2-(3-methyl-1-benzofuran-2-yl)ethenyl]indol-1-yl]phenyl]-N-(4-phenylphenyl)aniline (CID 144907035) is 4-cyclohepta-1,3,5-trien-1-yl-N-[4-[2-methyl-3-[(Z)-2-(3-methyl-1-benzofuran-2-yl)ethenyl]indol-1-yl]phenyl]-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 4-cyclohepta-1,3,5-trien-1-yl-N-[4-[2-methyl-3-[(Z)-2-(3-methyl-1-benzofuran-2-yl)ethenyl]indol-1-yl]phenyl]-N-(4-phenylphenyl)aniline?
The canonical SMILES for 4-cyclohepta-1,3,5-trien-1-yl-N-[4-[2-methyl-3-[(Z)-2-(3-methyl-1-benzofuran-2-yl)ethenyl]indol-1-yl]phenyl]-N-(4-phenylphenyl)aniline is Cc1c(/C=C\c2c(C)n(-c3ccc(N(c4ccc(C5=CC=CC=CC5)cc4)c4ccc(-c5ccccc5)cc4)cc3)c3ccccc23)oc2ccccc12.
What is the InChIKey of 4-cyclohepta-1,3,5-trien-1-yl-N-[4-[2-methyl-3-[(Z)-2-(3-methyl-1-benzofuran-2-yl)ethenyl]indol-1-yl]phenyl]-N-(4-phenylphenyl)aniline?
The InChIKey is YEKBGDNNTCKAGT-KNWKATPGSA-N. The full InChI is InChI=1S/C51H40N2O/c1-36-46-18-11-13-21-51(46)54-50(36)35-34-47-37(2)52(49-20-12-10-19-48(47)49)42-30-32-45(33-31-42)53(44-28-24-41(25-29-44)39-16-8-5-9-17-39)43-26-22-40(23-27-43)38-14-6-3-4-7-15-38/h3-14,16-35H,15H2,1-2H3/b35-34-.
What are the key properties of 4-cyclohepta-1,3,5-trien-1-yl-N-[4-[2-methyl-3-[(Z)-2-(3-methyl-1-benzofuran-2-yl)ethenyl]indol-1-yl]phenyl]-N-(4-phenylphenyl)aniline?
4-cyclohepta-1,3,5-trien-1-yl-N-[4-[2-methyl-3-[(Z)-2-(3-methyl-1-benzofuran-2-yl)ethenyl]indol-1-yl]phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 696.89 g/mol, XLogP of 14.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta-1,3,5-trien-1-yl-N-[4-[2-methyl-3-[(Z)-2-(3-methyl-1-benzofuran-2-yl)ethenyl]indol-1-yl]phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 144907035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).