N-chrysen-3-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine

C48H31NO — CID 170137454

IUPACN-chrysen-3-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine
SMILESc1ccc(-c2ccccc2-c2ccc(N(c3ccc4c(c3)oc3ccccc34)c3ccc4ccc5c6ccccc6ccc5c4c3)cc2)cc1
InChIInChI=1S/C48H31NO/c1-2-10-32(11-3-1)39-13-6-7-14-40(39)34-18-23-36(24-19-34)49(38-26-29-45-44-16-8-9-17-47(44)50-48(45)31-38)37-25-20-35-22-27-42-41-15-5-4-12-33(41)21-28-43(42)46(35)30-37/h1-31H
InChIKeyCFXVPWNAEZLVID-UHFFFAOYSA-N
MW637.78 g/mol
LogP13.85
Rot. Bonds5

About N-chrysen-3-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine

N-chrysen-3-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine (PubChem CID 170137454) has the molecular formula C48H31NO and a molecular weight of 637.78 g/mol. Its IUPAC name is N-chrysen-3-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine.

Molecular Properties

Compound NameN-chrysen-3-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine
PubChem CID170137454
Molecular FormulaC48H31NO
Molecular Weight637.78 g/mol
Exact Mass637.24
IUPAC NameN-chrysen-3-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine
SMILESc1ccc(-c2ccccc2-c2ccc(N(c3ccc4c(c3)oc3ccccc34)c3ccc4ccc5c6ccccc6ccc5c4c3)cc2)cc1
InChIInChI=1S/C48H31NO/c1-2-10-32(11-3-1)39-13-6-7-14-40(39)34-18-23-36(24-19-34)49(38-26-29-45-44-16-8-9-17-47(44)50-48(45)31-38)37-25-20-35-22-27-42-41-15-5-4-12-33(41)21-28-43(42)46(35)30-37/h1-31H
InChIKeyCFXVPWNAEZLVID-UHFFFAOYSA-N
XLogP13.85
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yldibenzofuran-3-amine
CID 168809644
N-chrysen-6-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 170137080
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]chrysen-3-amine
CID 171399261
N-(4-naphthalen-1-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]dibenzofuran-3-amine
CID 172501087
N-(4-phenanthren-1-yl-3,5-diphenylphenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 170066113
N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]dibenzofuran-3-amine
CID 139363157
N-(4-phenylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]dibenzofuran-3-amine
CID 172501001
N-(4-benzo[g]phenanthren-3-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 167184000
N-chrysen-3-yl-N-(3-naphthalen-1-ylphenyl)dibenzofuran-3-amine
CID 170130376
N-chrysen-3-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 170137135
N-(4-naphthalen-1-ylphenyl)-N-[3-(7-phenylphenanthren-2-yl)phenyl]dibenzofuran-3-amine
CID 138743305
N-(3,4-diphenylphenyl)-N-phenanthren-3-yldibenzofuran-2-amine
CID 177081030

Frequently Asked Questions

What is the IUPAC name of N-chrysen-3-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine?
The IUPAC name of N-chrysen-3-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine (CID 170137454) is N-chrysen-3-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine.
What is the SMILES notation for N-chrysen-3-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine?
The canonical SMILES for N-chrysen-3-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine is c1ccc(-c2ccccc2-c2ccc(N(c3ccc4c(c3)oc3ccccc34)c3ccc4ccc5c6ccccc6ccc5c4c3)cc2)cc1.
What is the InChIKey of N-chrysen-3-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine?
The InChIKey is CFXVPWNAEZLVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NO/c1-2-10-32(11-3-1)39-13-6-7-14-40(39)34-18-23-36(24-19-34)49(38-26-29-45-44-16-8-9-17-47(44)50-48(45)31-38)37-25-20-35-22-27-42-41-15-5-4-12-33(41)21-28-43(42)46(35)30-37/h1-31H.
What are the key properties of N-chrysen-3-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine?
N-chrysen-3-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine has a molecular weight of 637.78 g/mol, XLogP of 13.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chrysen-3-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 170137454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).