3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline

C42H29N — CID 170141071

IUPAC3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cccc(-c4cc5c6ccccc6ccc5c5ccccc45)c3)cc2)cc1
InChIInChI=1S/C42H29N/c1-3-12-30(13-4-1)31-22-25-35(26-23-31)43(34-16-5-2-6-17-34)36-18-11-15-33(28-36)41-29-42-37-19-8-7-14-32(37)24-27-40(42)38-20-9-10-21-39(38)41/h1-29H
InChIKeyTTXOLUVBYDYCQN-UHFFFAOYSA-N
MW547.70 g/mol
LogP11.95
Rot. Bonds5

About 3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline

3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 170141071) has the molecular formula C42H29N and a molecular weight of 547.70 g/mol. Its IUPAC name is 3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline
PubChem CID170141071
Molecular FormulaC42H29N
Molecular Weight547.70 g/mol
Exact Mass547.23
IUPAC Name3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cccc(-c4cc5c6ccccc6ccc5c5ccccc45)c3)cc2)cc1
InChIInChI=1S/C42H29N/c1-3-12-30(13-4-1)31-22-25-35(26-23-31)43(34-16-5-2-6-17-34)36-18-11-15-33(28-36)41-29-42-37-19-8-7-14-32(37)24-27-40(42)38-20-9-10-21-39(38)41/h1-29H
InChIKeyTTXOLUVBYDYCQN-UHFFFAOYSA-N
XLogP11.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)naphthalen-2-amine
CID 170135686
N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257
N-[4-[1-[3-(N-naphthalen-2-ylanilino)phenyl]chrysen-6-yl]phenyl]-N-phenylnaphthalen-2-amine
CID 122416704
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-(3-phenylphenyl)-2-(4-phenylphenyl)aniline
CID 170141496
3-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)aniline;N-(3-phenanthren-9-ylphenyl)-3-(3-phenylphenyl)-N-(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 159059412
3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167324009
N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 170137061
N-[3-(2-chrysen-6-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylnaphthalen-2-amine
CID 170141437
4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 170141753
3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 142614449
N,N-bis(4-phenylphenyl)chrysen-2-amine
CID 164748030
3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 142614567

Frequently Asked Questions

What is the IUPAC name of 3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of 3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline (CID 170141071) is 3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for 3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccccc3)c3cccc(-c4cc5c6ccccc6ccc5c5ccccc45)c3)cc2)cc1.
What is the InChIKey of 3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is TTXOLUVBYDYCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N/c1-3-12-30(13-4-1)31-22-25-35(26-23-31)43(34-16-5-2-6-17-34)36-18-11-15-33(28-36)41-29-42-37-19-8-7-14-32(37)24-27-40(42)38-20-9-10-21-39(38)41/h1-29H.
What are the key properties of 3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline?
3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 547.70 g/mol, XLogP of 11.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 170141071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).