N-[4-(3-methyldibenzofuran-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline

C51H35NO — CID 176757216

IUPACN-[4-(3-methyldibenzofuran-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
SMILESCc1cc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)c2c(c1)oc1ccccc12
InChIInChI=1S/C51H35NO/c1-34-31-48(51-46-17-9-10-18-49(46)53-50(51)32-34)38-23-29-42(30-24-38)52(40-25-19-36(20-26-40)35-11-3-2-4-12-35)41-27-21-37(22-28-41)47-33-39-13-5-6-14-43(39)44-15-7-8-16-45(44)47/h2-33H,1H3
InChIKeyKFXHWRRPESBSLT-UHFFFAOYSA-N
MW677.85 g/mol
LogP14.67
Rot. Bonds6

About N-[4-(3-methyldibenzofuran-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline

N-[4-(3-methyldibenzofuran-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline (PubChem CID 176757216) has the molecular formula C51H35NO and a molecular weight of 677.85 g/mol. Its IUPAC name is N-[4-(3-methyldibenzofuran-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline.

Molecular Properties

Compound NameN-[4-(3-methyldibenzofuran-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
PubChem CID176757216
Molecular FormulaC51H35NO
Molecular Weight677.85 g/mol
Exact Mass677.27
IUPAC NameN-[4-(3-methyldibenzofuran-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
SMILESCc1cc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)c2c(c1)oc1ccccc12
InChIInChI=1S/C51H35NO/c1-34-31-48(51-46-17-9-10-18-49(46)53-50(51)32-34)38-23-29-42(30-24-38)52(40-25-19-36(20-26-40)35-11-3-2-4-12-35)41-27-21-37(22-28-41)47-33-39-13-5-6-14-43(39)44-15-7-8-16-45(44)47/h2-33H,1H3
InChIKeyKFXHWRRPESBSLT-UHFFFAOYSA-N
XLogP14.67
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 514.67
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

3-methyl-1-phenyldibenzofuran
CID 129266933
N-(4-phenanthren-9-ylphenyl)-5-phenyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-10-amine
CID 170301497
N-(4-dibenzofuran-1-ylphenyl)-3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)aniline
CID 142614686
N-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)-N,4-diphenylaniline
CID 170030744
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 170399255
N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 170401473
1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 170253213
N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)dibenzofuran-1-amine
CID 163411525
9-methyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 176757417
N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 156577441
N-(4-dibenzofuran-1-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-5-phenanthren-9-yl-2-phenylaniline
CID 167235443
4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 170401572

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methyldibenzofuran-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline?
The IUPAC name of N-[4-(3-methyldibenzofuran-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline (CID 176757216) is N-[4-(3-methyldibenzofuran-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline.
What is the SMILES notation for N-[4-(3-methyldibenzofuran-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline?
The canonical SMILES for N-[4-(3-methyldibenzofuran-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline is Cc1cc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)c2c(c1)oc1ccccc12.
What is the InChIKey of N-[4-(3-methyldibenzofuran-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline?
The InChIKey is KFXHWRRPESBSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35NO/c1-34-31-48(51-46-17-9-10-18-49(46)53-50(51)32-34)38-23-29-42(30-24-38)52(40-25-19-36(20-26-40)35-11-3-2-4-12-35)41-27-21-37(22-28-41)47-33-39-13-5-6-14-43(39)44-15-7-8-16-45(44)47/h2-33H,1H3.
What are the key properties of N-[4-(3-methyldibenzofuran-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline?
N-[4-(3-methyldibenzofuran-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline has a molecular weight of 677.85 g/mol, XLogP of 14.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methyldibenzofuran-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline is sourced from PubChem (CID 176757216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).