N-[4-chrysen-2-yl-6-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-3-dibenzofuran-4-ylaniline

C54H37NO — CID 170137589

IUPACN-[4-chrysen-2-yl-6-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-3-dibenzofuran-4-ylaniline
SMILESC1=CC(Nc2cccc(-c3cccc4c3oc3ccccc34)c2)C(c2ccc(-c3ccccc3)cc2)C=C1c1ccc2c(ccc3c4ccccc4ccc23)c1
InChIInChI=1S/C54H37NO/c1-2-10-35(11-3-1)36-20-22-38(23-21-36)51-34-40(39-25-28-45-42(32-39)26-30-47-44-15-5-4-12-37(44)24-29-48(45)47)27-31-52(51)55-43-14-8-13-41(33-43)46-17-9-18-50-49-16-6-7-19-53(49)56-54(46)50/h1-34,51-52,55H
InChIKeyJJTVTFTWPYDYBQ-UHFFFAOYSA-N
MW715.90 g/mol
LogP14.60
Rot. Bonds6

About N-[4-chrysen-2-yl-6-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-3-dibenzofuran-4-ylaniline

N-[4-chrysen-2-yl-6-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-3-dibenzofuran-4-ylaniline (PubChem CID 170137589) has the molecular formula C54H37NO and a molecular weight of 715.90 g/mol. Its IUPAC name is N-[4-chrysen-2-yl-6-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-3-dibenzofuran-4-ylaniline.

Molecular Properties

Compound NameN-[4-chrysen-2-yl-6-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-3-dibenzofuran-4-ylaniline
PubChem CID170137589
Molecular FormulaC54H37NO
Molecular Weight715.90 g/mol
Exact Mass715.29
IUPAC NameN-[4-chrysen-2-yl-6-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-3-dibenzofuran-4-ylaniline
SMILESC1=CC(Nc2cccc(-c3cccc4c3oc3ccccc34)c2)C(c2ccc(-c3ccccc3)cc2)C=C1c1ccc2c(ccc3c4ccccc4ccc23)c1
InChIInChI=1S/C54H37NO/c1-2-10-35(11-3-1)36-20-22-38(23-21-36)51-34-40(39-25-28-45-42(32-39)26-30-47-44-15-5-4-12-37(44)24-29-48(45)47)27-31-52(51)55-43-14-8-13-41(33-43)46-17-9-18-50-49-16-6-7-19-53(49)56-54(46)50/h1-34,51-52,55H
InChIKeyJJTVTFTWPYDYBQ-UHFFFAOYSA-N
XLogP14.60
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.90
LogP ≤ 514.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(9-phenanthren-2-ylchrysen-3-yl)dibenzofuran
CID 118520836
N-(4-dibenzofuran-4-ylphenyl)-4-phenanthren-2-ylaniline
CID 139544912
4-[4-[6-(4-phenylphenyl)naphthalen-2-yl]phenyl]dibenzofuran
CID 170289932
9-naphthalen-1-yl-10-[4-(6-phenylnaphthalen-2-yl)phenyl]anthracene;9-[6-(4-phenanthren-9-ylphenyl)naphthalen-1-yl]-10-phenylanthracene;4-(10-phenylanthracen-9-yl)dibenzofuran;4-[3-[5-(10-phenylanthracen-9-yl)naphthalen-2-yl]phenyl]dibenzofuran
CID 165012926
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline
CID 137392933
2-dibenzofuran-4-yl-4-[3-(5-naphthalen-1-ylnaphthalen-2-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 168845004
4-[4-(10-phenanthren-2-ylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 58194573
N-(4-dibenzofuran-4-ylphenyl)-8-methyl-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline
CID 162132679
2-(6-phenanthren-2-yldibenzofuran-3-yl)-4,6-diphenylpyrimidine
CID 166953199
4-(4-phenanthren-9-ylnaphthalen-1-yl)dibenzofuran;4-(5-phenanthren-9-ylnaphthalen-1-yl)dibenzofuran;4-(2-phenanthren-9-ylphenyl)dibenzofuran;4-(3-phenanthren-9-ylphenyl)dibenzofuran
CID 162114359
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran
CID 143811483
2-chrysen-2-yl-4-dibenzofuran-4-yl-6-naphthalen-1-yl-1,3,5-triazine
CID 170131612

Frequently Asked Questions

What is the IUPAC name of N-[4-chrysen-2-yl-6-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-3-dibenzofuran-4-ylaniline?
The IUPAC name of N-[4-chrysen-2-yl-6-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-3-dibenzofuran-4-ylaniline (CID 170137589) is N-[4-chrysen-2-yl-6-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-3-dibenzofuran-4-ylaniline.
What is the SMILES notation for N-[4-chrysen-2-yl-6-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-3-dibenzofuran-4-ylaniline?
The canonical SMILES for N-[4-chrysen-2-yl-6-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-3-dibenzofuran-4-ylaniline is C1=CC(Nc2cccc(-c3cccc4c3oc3ccccc34)c2)C(c2ccc(-c3ccccc3)cc2)C=C1c1ccc2c(ccc3c4ccccc4ccc23)c1.
What is the InChIKey of N-[4-chrysen-2-yl-6-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-3-dibenzofuran-4-ylaniline?
The InChIKey is JJTVTFTWPYDYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37NO/c1-2-10-35(11-3-1)36-20-22-38(23-21-36)51-34-40(39-25-28-45-42(32-39)26-30-47-44-15-5-4-12-37(44)24-29-48(45)47)27-31-52(51)55-43-14-8-13-41(33-43)46-17-9-18-50-49-16-6-7-19-53(49)56-54(46)50/h1-34,51-52,55H.
What are the key properties of N-[4-chrysen-2-yl-6-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-3-dibenzofuran-4-ylaniline?
N-[4-chrysen-2-yl-6-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-3-dibenzofuran-4-ylaniline has a molecular weight of 715.90 g/mol, XLogP of 14.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chrysen-2-yl-6-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-3-dibenzofuran-4-ylaniline is sourced from PubChem (CID 170137589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).