N-[6-(4-chrysen-3-yl-2-phenylphenyl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-phenylaniline

C54H39N — CID 170140940

IUPACN-[6-(4-chrysen-3-yl-2-phenylphenyl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-phenylaniline
SMILESC1=CC(Nc2cccc(-c3ccccc3)c2)C(c2ccc(-c3ccc4ccc5c6ccccc6ccc5c4c3)cc2-c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C54H39N/c1-4-13-37(14-5-1)42-20-12-21-46(33-42)55-54-32-28-43(38-15-6-2-7-16-38)36-53(54)50-31-27-45(35-51(50)39-17-8-3-9-18-39)44-24-23-41-26-29-48-47-22-11-10-19-40(47)25-30-49(48)52(41)34-44/h1-36,53-55H
InChIKeyGDDKRGZWQJWBKC-UHFFFAOYSA-N
MW701.91 g/mol
LogP14.36
Rot. Bonds7

About N-[6-(4-chrysen-3-yl-2-phenylphenyl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-phenylaniline

N-[6-(4-chrysen-3-yl-2-phenylphenyl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-phenylaniline (PubChem CID 170140940) has the molecular formula C54H39N and a molecular weight of 701.91 g/mol. Its IUPAC name is N-[6-(4-chrysen-3-yl-2-phenylphenyl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-phenylaniline.

Molecular Properties

Compound NameN-[6-(4-chrysen-3-yl-2-phenylphenyl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-phenylaniline
PubChem CID170140940
Molecular FormulaC54H39N
Molecular Weight701.91 g/mol
Exact Mass701.31
IUPAC NameN-[6-(4-chrysen-3-yl-2-phenylphenyl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-phenylaniline
SMILESC1=CC(Nc2cccc(-c3ccccc3)c2)C(c2ccc(-c3ccc4ccc5c6ccccc6ccc5c4c3)cc2-c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C54H39N/c1-4-13-37(14-5-1)42-20-12-21-46(33-42)55-54-32-28-43(38-15-6-2-7-16-38)36-53(54)50-31-27-45(35-51(50)39-17-8-3-9-18-39)44-24-23-41-26-29-48-47-22-11-10-19-40(47)25-30-49(48)52(41)34-44/h1-36,53-55H
InChIKeyGDDKRGZWQJWBKC-UHFFFAOYSA-N
XLogP14.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.91
LogP ≤ 514.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-chrysen-6-yl-4-naphthalen-2-yl-N-phenylcyclohexa-2,4-dien-1-amine
CID 170145772
N-[4-chrysen-2-yl-6-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-3-dibenzofuran-4-ylaniline
CID 170137589
3-chrysen-3-yl-9-phenylchrysene
CID 140818401
N-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-naphthalen-1-ylaniline
CID 129301196
N-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)aniline
CID 170675784
5-[4-[10-(4-naphthalen-1-ylphenyl)-2,6-diphenylanthracen-9-yl]phenyl]-2,3-diphenyl-3a,7a-dihydro-1-benzofuran
CID 122591038
1,3-diphenylphenanthrene
CID 13011098
1-(4,7-dinaphthalen-1-ylnaphthalen-1-yl)-3-phenylphenanthrene;2-(4,7-dinaphthalen-1-ylnaphthalen-1-yl)triphenylene;1,6-dinaphthalen-2-yl-4-phenylnaphthalene;1-(4-naphthalen-1-yl-7-naphthalen-2-ylnaphthalen-1-yl)-3-phenylphenanthrene
CID 159069619
3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene
CID 123868192
N-(4-chrysen-3-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 170135838
3-[3-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]phenyl]phenanthrene
CID 143808820
4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 170140942

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-chrysen-3-yl-2-phenylphenyl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-phenylaniline?
The IUPAC name of N-[6-(4-chrysen-3-yl-2-phenylphenyl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-phenylaniline (CID 170140940) is N-[6-(4-chrysen-3-yl-2-phenylphenyl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-phenylaniline.
What is the SMILES notation for N-[6-(4-chrysen-3-yl-2-phenylphenyl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-phenylaniline?
The canonical SMILES for N-[6-(4-chrysen-3-yl-2-phenylphenyl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-phenylaniline is C1=CC(Nc2cccc(-c3ccccc3)c2)C(c2ccc(-c3ccc4ccc5c6ccccc6ccc5c4c3)cc2-c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of N-[6-(4-chrysen-3-yl-2-phenylphenyl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-phenylaniline?
The InChIKey is GDDKRGZWQJWBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N/c1-4-13-37(14-5-1)42-20-12-21-46(33-42)55-54-32-28-43(38-15-6-2-7-16-38)36-53(54)50-31-27-45(35-51(50)39-17-8-3-9-18-39)44-24-23-41-26-29-48-47-22-11-10-19-40(47)25-30-49(48)52(41)34-44/h1-36,53-55H.
What are the key properties of N-[6-(4-chrysen-3-yl-2-phenylphenyl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-phenylaniline?
N-[6-(4-chrysen-3-yl-2-phenylphenyl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-phenylaniline has a molecular weight of 701.91 g/mol, XLogP of 14.36, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-chrysen-3-yl-2-phenylphenyl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-phenylaniline is sourced from PubChem (CID 170140940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).