N-[4-[4-[3-[(Z)-but-1-en-3-ynyl]-2-methylindol-1-yl]phenyl]phenyl]-N-methyl-4-phenylaniline

C38H30N2 — CID 145302967

IUPACN-[4-[4-[3-[(Z)-but-1-en-3-ynyl]-2-methylindol-1-yl]phenyl]phenyl]-N-methyl-4-phenylaniline
SMILESC#C/C=C\c1c(C)n(-c2ccc(-c3ccc(N(C)c4ccc(-c5ccccc5)cc4)cc3)cc2)c2ccccc12
InChIInChI=1S/C38H30N2/c1-4-5-13-36-28(2)40(38-15-10-9-14-37(36)38)35-26-20-32(21-27-35)31-18-24-34(25-19-31)39(3)33-22-16-30(17-23-33)29-11-7-6-8-12-29/h1,5-27H,2-3H3/b13-5-
InChIKeyXKWWHKBUYNTAEP-ACAGNQJTSA-N
MW514.67 g/mol
LogP9.69
Rot. Bonds6

About N-[4-[4-[3-[(Z)-but-1-en-3-ynyl]-2-methylindol-1-yl]phenyl]phenyl]-N-methyl-4-phenylaniline

N-[4-[4-[3-[(Z)-but-1-en-3-ynyl]-2-methylindol-1-yl]phenyl]phenyl]-N-methyl-4-phenylaniline (PubChem CID 145302967) has the molecular formula C38H30N2 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[4-[4-[3-[(Z)-but-1-en-3-ynyl]-2-methylindol-1-yl]phenyl]phenyl]-N-methyl-4-phenylaniline.

Molecular Properties

Compound NameN-[4-[4-[3-[(Z)-but-1-en-3-ynyl]-2-methylindol-1-yl]phenyl]phenyl]-N-methyl-4-phenylaniline
PubChem CID145302967
Molecular FormulaC38H30N2
Molecular Weight514.67 g/mol
Exact Mass514.24
IUPAC NameN-[4-[4-[3-[(Z)-but-1-en-3-ynyl]-2-methylindol-1-yl]phenyl]phenyl]-N-methyl-4-phenylaniline
SMILESC#C/C=C\c1c(C)n(-c2ccc(-c3ccc(N(C)c4ccc(-c5ccccc5)cc4)cc3)cc2)c2ccccc12
InChIInChI=1S/C38H30N2/c1-4-5-13-36-28(2)40(38-15-10-9-14-37(36)38)35-26-20-32(21-27-35)31-18-24-34(25-19-31)39(3)33-22-16-30(17-23-33)29-11-7-6-8-12-29/h1,5-27H,2-3H3/b13-5-
InChIKeyXKWWHKBUYNTAEP-ACAGNQJTSA-N
XLogP9.69
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-[4-(N-(4-carbazol-9-ylphenyl)anilino)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 156545419
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
4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole
CID 160833805
N,4-bis(4-carbazol-9-ylphenyl)-N-phenylaniline
CID 90296019
N,4-bis(4-carbazol-9-ylphenyl)-N-[4-(4-carbazol-9-ylphenyl)phenyl]aniline
CID 20608008
3,6-bis(4-carbazol-9-ylphenyl)-9-(4-phenylphenyl)carbazole;N,N-diphenyl-4-[6-[4-(N-phenylanilino)phenyl]-9-(4-phenylphenyl)carbazol-3-yl]aniline
CID 158023150
N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-methyl-4-phenylaniline
CID 170227325
N-(4-carbazol-9-ylphenyl)-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 129061469
N-methyl-N-(4-methylphenyl)-9-phenylcarbazol-3-amine
CID 58903567
N-(4-methylphenyl)-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 153303724
4-N-[4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 137384769

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[(Z)-but-1-en-3-ynyl]-2-methylindol-1-yl]phenyl]phenyl]-N-methyl-4-phenylaniline?
The IUPAC name of N-[4-[4-[3-[(Z)-but-1-en-3-ynyl]-2-methylindol-1-yl]phenyl]phenyl]-N-methyl-4-phenylaniline (CID 145302967) is N-[4-[4-[3-[(Z)-but-1-en-3-ynyl]-2-methylindol-1-yl]phenyl]phenyl]-N-methyl-4-phenylaniline.
What is the SMILES notation for N-[4-[4-[3-[(Z)-but-1-en-3-ynyl]-2-methylindol-1-yl]phenyl]phenyl]-N-methyl-4-phenylaniline?
The canonical SMILES for N-[4-[4-[3-[(Z)-but-1-en-3-ynyl]-2-methylindol-1-yl]phenyl]phenyl]-N-methyl-4-phenylaniline is C#C/C=C\c1c(C)n(-c2ccc(-c3ccc(N(C)c4ccc(-c5ccccc5)cc4)cc3)cc2)c2ccccc12.
What is the InChIKey of N-[4-[4-[3-[(Z)-but-1-en-3-ynyl]-2-methylindol-1-yl]phenyl]phenyl]-N-methyl-4-phenylaniline?
The InChIKey is XKWWHKBUYNTAEP-ACAGNQJTSA-N. The full InChI is InChI=1S/C38H30N2/c1-4-5-13-36-28(2)40(38-15-10-9-14-37(36)38)35-26-20-32(21-27-35)31-18-24-34(25-19-31)39(3)33-22-16-30(17-23-33)29-11-7-6-8-12-29/h1,5-27H,2-3H3/b13-5-.
What are the key properties of N-[4-[4-[3-[(Z)-but-1-en-3-ynyl]-2-methylindol-1-yl]phenyl]phenyl]-N-methyl-4-phenylaniline?
N-[4-[4-[3-[(Z)-but-1-en-3-ynyl]-2-methylindol-1-yl]phenyl]phenyl]-N-methyl-4-phenylaniline has a molecular weight of 514.67 g/mol, XLogP of 9.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-[(Z)-but-1-en-3-ynyl]-2-methylindol-1-yl]phenyl]phenyl]-N-methyl-4-phenylaniline is sourced from PubChem (CID 145302967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).