N-(4-butan-2-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]-3-tritioaniline

C38H33N — CID 59196951

IUPACN-(4-butan-2-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]-3-tritioaniline
SMILES[3H]c1cccc(N(c2ccc(-c3ccc4cc(-c5ccccc5)ccc4c3)cc2)c2ccc(C(C)CC)cc2)c1
InChIInChI=1S/C38H33N/c1-3-28(2)29-18-22-37(23-19-29)39(36-12-8-5-9-13-36)38-24-20-31(21-25-38)33-15-17-34-26-32(14-16-35(34)27-33)30-10-6-4-7-11-30/h4-28H,3H2,1-2H3/i8T
InChIKeyTVZMWHZJZJNXQL-WTRHXODISA-N
MW505.70 g/mol
LogP11.16
Rot. Bonds7

About N-(4-butan-2-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]-3-tritioaniline

N-(4-butan-2-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]-3-tritioaniline (PubChem CID 59196951) has the molecular formula C38H33N and a molecular weight of 505.70 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]-3-tritioaniline.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]-3-tritioaniline
PubChem CID59196951
Molecular FormulaC38H33N
Molecular Weight505.70 g/mol
Exact Mass505.27
IUPAC NameN-(4-butan-2-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]-3-tritioaniline
SMILES[3H]c1cccc(N(c2ccc(-c3ccc4cc(-c5ccccc5)ccc4c3)cc2)c2ccc(C(C)CC)cc2)c1
InChIInChI=1S/C38H33N/c1-3-28(2)29-18-22-37(23-19-29)39(36-12-8-5-9-13-36)38-24-20-31(21-25-38)33-15-17-34-26-32(14-16-35(34)27-33)30-10-6-4-7-11-30/h4-28H,3H2,1-2H3/i8T
InChIKeyTVZMWHZJZJNXQL-WTRHXODISA-N
XLogP11.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.70
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-[4-[4-[N-(4-butan-2-ylphenyl)-4-[3-[4-[N-(4-butan-2-ylphenyl)-4-[4-[4-(4-phenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]anilino]phenyl]anilino]phenyl]phenyl]anilino]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 59566466
4-N-(4-butan-2-ylphenyl)-1-N,4-N-dinaphthalen-1-yl-1-N-(4-phenylphenyl)benzene-1,4-diamine;4-N-(4-butan-2-ylphenyl)-4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N-phenylbenzene-1,4-diamine;4-N-(4-butan-2-ylphenyl)-4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 90967066
4-N-(4-phenylphenyl)-1-N,1-N-bis[4-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine
CID 59196989
4-N-(4-butan-2-ylphenyl)-4-N-(4-methoxyphenyl)-1-N,1-N-diphenylbenzene-1,4-diamine
CID 122451360
N-[4-[6-(4-butan-2-ylphenyl)-9-phenylcarbazol-3-yl]phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 154597309
3-phenyl-N-(4-phenylphenyl)-N-(3-tritiophenyl)aniline
CID 59196961
N-phenyl-6-[4-(N-(4-phenylphenyl)anilino)phenyl]-N-[6-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-2-yl]naphthalen-2-amine
CID 59690791
N-(4-phenylphenyl)-3-tritio-N-[4-(3-tritiophenyl)phenyl]aniline
CID 59196859
1-N,5-N-bis(4-butan-2-ylphenyl)-1-N,5-N-bis(4-phenylphenyl)naphthalene-1,5-diamine
CID 58426696
4-[6-[4-(4-butan-2-ylphenyl)phenyl]-9-(4-propan-2-ylphenyl)carbazol-3-yl]-N,N-diphenylaniline;N-[4-[6-[4-(4-butan-2-ylphenyl)phenyl]-9-(4-propan-2-ylphenyl)carbazol-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 161492117
N,N-diphenyl-4-[8-[4-(N-phenylanilino)phenyl]tetracen-2-yl]aniline
CID 58900733
N-phenyl-4-(3-tritiophenyl)-N-[4-(3-tritiophenyl)phenyl]aniline
CID 59197011

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]-3-tritioaniline?
The IUPAC name of N-(4-butan-2-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]-3-tritioaniline (CID 59196951) is N-(4-butan-2-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]-3-tritioaniline.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]-3-tritioaniline?
The canonical SMILES for N-(4-butan-2-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]-3-tritioaniline is [3H]c1cccc(N(c2ccc(-c3ccc4cc(-c5ccccc5)ccc4c3)cc2)c2ccc(C(C)CC)cc2)c1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]-3-tritioaniline?
The InChIKey is TVZMWHZJZJNXQL-WTRHXODISA-N. The full InChI is InChI=1S/C38H33N/c1-3-28(2)29-18-22-37(23-19-29)39(36-12-8-5-9-13-36)38-24-20-31(21-25-38)33-15-17-34-26-32(14-16-35(34)27-33)30-10-6-4-7-11-30/h4-28H,3H2,1-2H3/i8T.
What are the key properties of N-(4-butan-2-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]-3-tritioaniline?
N-(4-butan-2-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]-3-tritioaniline has a molecular weight of 505.70 g/mol, XLogP of 11.16, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]-3-tritioaniline is sourced from PubChem (CID 59196951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).