N-[4-[4-(N-[2-[(Z)-but-1-en-3-ynyl]-3-methylphenyl]anilino)-2-methylphenyl]-3-methylphenyl]-N-phenylnaphthalen-1-amine

C47H38N2 — CID 129311823

IUPACN-[4-[4-(N-[2-[(Z)-but-1-en-3-ynyl]-3-methylphenyl]anilino)-2-methylphenyl]-3-methylphenyl]-N-phenylnaphthalen-1-amine
SMILESC#C/C=C\c1c(C)cccc1N(c1ccccc1)c1ccc(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2C)c(C)c1
InChIInChI=1S/C47H38N2/c1-5-6-24-44-34(2)17-15-26-46(44)48(38-20-9-7-10-21-38)40-28-30-42(35(3)32-40)43-31-29-41(33-36(43)4)49(39-22-11-8-12-23-39)47-27-16-19-37-18-13-14-25-45(37)47/h1,6-33H,2-4H3/b24-6-
InChIKeyFVTLPMYCKOPZNO-UMDHDWCXSA-N
MW630.84 g/mol
LogP13.02
Rot. Bonds8

About N-[4-[4-(N-[2-[(Z)-but-1-en-3-ynyl]-3-methylphenyl]anilino)-2-methylphenyl]-3-methylphenyl]-N-phenylnaphthalen-1-amine

N-[4-[4-(N-[2-[(Z)-but-1-en-3-ynyl]-3-methylphenyl]anilino)-2-methylphenyl]-3-methylphenyl]-N-phenylnaphthalen-1-amine (PubChem CID 129311823) has the molecular formula C47H38N2 and a molecular weight of 630.84 g/mol. Its IUPAC name is N-[4-[4-(N-[2-[(Z)-but-1-en-3-ynyl]-3-methylphenyl]anilino)-2-methylphenyl]-3-methylphenyl]-N-phenylnaphthalen-1-amine.

Molecular Properties

Compound NameN-[4-[4-(N-[2-[(Z)-but-1-en-3-ynyl]-3-methylphenyl]anilino)-2-methylphenyl]-3-methylphenyl]-N-phenylnaphthalen-1-amine
PubChem CID129311823
Molecular FormulaC47H38N2
Molecular Weight630.84 g/mol
Exact Mass630.30
IUPAC NameN-[4-[4-(N-[2-[(Z)-but-1-en-3-ynyl]-3-methylphenyl]anilino)-2-methylphenyl]-3-methylphenyl]-N-phenylnaphthalen-1-amine
SMILESC#C/C=C\c1c(C)cccc1N(c1ccccc1)c1ccc(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2C)c(C)c1
InChIInChI=1S/C47H38N2/c1-5-6-24-44-34(2)17-15-26-46(44)48(38-20-9-7-10-21-38)40-28-30-42(35(3)32-40)43-31-29-41(33-36(43)4)49(39-22-11-8-12-23-39)47-27-16-19-37-18-13-14-25-45(37)47/h1,6-33H,2-4H3/b24-6-
InChIKeyFVTLPMYCKOPZNO-UMDHDWCXSA-N
XLogP13.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.84
LogP ≤ 513.02
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

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CID 145442192
N-(3,4-dimethylphenyl)-N-phenylnaphthalen-1-amine
CID 123561846
N-[3-methyl-4-[2-methyl-4-[4-[2-(4-methylphenyl)propan-2-yl]-N-naphthalen-1-ylanilino]phenyl]phenyl]-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]naphthalen-1-amine
CID 123246772
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 87744556
N-[3-methyl-4-[2-methyl-4-(N-naphthalen-2-ylanilino)phenyl]phenyl]-5-[2-methyl-4-(N-naphthalen-2-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-2-ylanilino)phenyl]phenyl]naphthalen-1-amine
CID 58121806
N-[3-methyl-4-[2-methyl-4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenyl-8H-benzo[7]annulen-5-amine
CID 146518070
7-[2-[9,9-dimethyl-7-(2-methyl-N-naphthalen-1-ylanilino)fluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 90896826
3-methyl-4-[2-methyl-4-(N-(2-methylphenyl)-3-phenylanilino)phenyl]-N-(2-methylphenyl)-N-(3-phenylphenyl)aniline
CID 121322775
1-N-[4-[4-(N-naphthalen-1-ylanilino)-N-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]-1-N,4-N,4-N-tris[4-(N-naphthalen-1-ylanilino)phenyl]benzene-1,4-diamine
CID 122607218
4-N-naphthalen-1-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 22218375
N,N-diphenylnaphthalen-1-amine
CID 11392281

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-[2-[(Z)-but-1-en-3-ynyl]-3-methylphenyl]anilino)-2-methylphenyl]-3-methylphenyl]-N-phenylnaphthalen-1-amine?
The IUPAC name of N-[4-[4-(N-[2-[(Z)-but-1-en-3-ynyl]-3-methylphenyl]anilino)-2-methylphenyl]-3-methylphenyl]-N-phenylnaphthalen-1-amine (CID 129311823) is N-[4-[4-(N-[2-[(Z)-but-1-en-3-ynyl]-3-methylphenyl]anilino)-2-methylphenyl]-3-methylphenyl]-N-phenylnaphthalen-1-amine.
What is the SMILES notation for N-[4-[4-(N-[2-[(Z)-but-1-en-3-ynyl]-3-methylphenyl]anilino)-2-methylphenyl]-3-methylphenyl]-N-phenylnaphthalen-1-amine?
The canonical SMILES for N-[4-[4-(N-[2-[(Z)-but-1-en-3-ynyl]-3-methylphenyl]anilino)-2-methylphenyl]-3-methylphenyl]-N-phenylnaphthalen-1-amine is C#C/C=C\c1c(C)cccc1N(c1ccccc1)c1ccc(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2C)c(C)c1.
What is the InChIKey of N-[4-[4-(N-[2-[(Z)-but-1-en-3-ynyl]-3-methylphenyl]anilino)-2-methylphenyl]-3-methylphenyl]-N-phenylnaphthalen-1-amine?
The InChIKey is FVTLPMYCKOPZNO-UMDHDWCXSA-N. The full InChI is InChI=1S/C47H38N2/c1-5-6-24-44-34(2)17-15-26-46(44)48(38-20-9-7-10-21-38)40-28-30-42(35(3)32-40)43-31-29-41(33-36(43)4)49(39-22-11-8-12-23-39)47-27-16-19-37-18-13-14-25-45(37)47/h1,6-33H,2-4H3/b24-6-.
What are the key properties of N-[4-[4-(N-[2-[(Z)-but-1-en-3-ynyl]-3-methylphenyl]anilino)-2-methylphenyl]-3-methylphenyl]-N-phenylnaphthalen-1-amine?
N-[4-[4-(N-[2-[(Z)-but-1-en-3-ynyl]-3-methylphenyl]anilino)-2-methylphenyl]-3-methylphenyl]-N-phenylnaphthalen-1-amine has a molecular weight of 630.84 g/mol, XLogP of 13.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(N-[2-[(Z)-but-1-en-3-ynyl]-3-methylphenyl]anilino)-2-methylphenyl]-3-methylphenyl]-N-phenylnaphthalen-1-amine is sourced from PubChem (CID 129311823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).