N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-phenanthren-1-ylphenyl)dibenzofuran-3-amine

C62H51NO — CID 170301931

IUPACN-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-phenanthren-1-ylphenyl)dibenzofuran-3-amine
SMILESCC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccc5c(c4)oc4ccccc45)c4ccccc4-c4cccc5c4ccc4ccccc45)c23)cc(C(C)(C)C)c1
InChIInChI=1S/C62H51NO/c1-61(2,3)43-36-42(37-44(38-43)62(4,5)6)47-25-15-19-41-20-16-28-55(60(41)47)52-23-10-13-30-57(52)63(45-33-35-54-53-24-11-14-31-58(53)64-59(54)39-45)56-29-12-9-22-51(56)49-27-17-26-48-46-21-8-7-18-40(46)32-34-50(48)49/h7-39H,1-6H3
InChIKeyKYLNEWNMSVMMNI-UHFFFAOYSA-N
MW826.10 g/mol
LogP18.11
Rot. Bonds6

About N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-phenanthren-1-ylphenyl)dibenzofuran-3-amine

N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-phenanthren-1-ylphenyl)dibenzofuran-3-amine (PubChem CID 170301931) has the molecular formula C62H51NO and a molecular weight of 826.10 g/mol. Its IUPAC name is N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-phenanthren-1-ylphenyl)dibenzofuran-3-amine.

Molecular Properties

Compound NameN-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-phenanthren-1-ylphenyl)dibenzofuran-3-amine
PubChem CID170301931
Molecular FormulaC62H51NO
Molecular Weight826.10 g/mol
Exact Mass825.40
IUPAC NameN-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-phenanthren-1-ylphenyl)dibenzofuran-3-amine
SMILESCC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccc5c(c4)oc4ccccc45)c4ccccc4-c4cccc5c4ccc4ccccc45)c23)cc(C(C)(C)C)c1
InChIInChI=1S/C62H51NO/c1-61(2,3)43-36-42(37-44(38-43)62(4,5)6)47-25-15-19-41-20-16-28-55(60(41)47)52-23-10-13-30-57(52)63(45-33-35-54-53-24-11-14-31-58(53)64-59(54)39-45)56-29-12-9-22-51(56)49-27-17-26-48-46-21-8-7-18-40(46)32-34-50(48)49/h7-39H,1-6H3
InChIKeyKYLNEWNMSVMMNI-UHFFFAOYSA-N
XLogP18.11
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.10
LogP ≤ 518.11
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

2-dibenzofuran-1-yl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-phenanthren-1-ylphenyl)aniline
CID 170301995
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 170296789
N-(2-dibenzofuran-3-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]dibenzofuran-3-amine
CID 170300185
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenanthren-1-ylphenyl)dibenzofuran-1-amine
CID 170301949
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(3,5-ditert-butylphenyl)phenyl]dibenzofuran-2-amine
CID 170296496
N-(4-dibenzofuran-1-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]naphthalen-1-amine
CID 170301767
N-(2-dibenzofuran-4-ylphenyl)-N-(3-dibenzofuran-3-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]aniline
CID 170300046
N-(4-dibenzofuran-1-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
CID 170301769
N-(2-naphthalen-1-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]dibenzofuran-3-amine
CID 170301571
3,5-ditert-butyl-N-(2-dibenzofuran-1-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170295103
2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-phenanthren-1-ylphenyl)-N-phenylaniline
CID 170290977
N-(3-dibenzofuran-1-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-5-naphthalen-1-yl-2-phenylaniline
CID 170296938

Frequently Asked Questions

What is the IUPAC name of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-phenanthren-1-ylphenyl)dibenzofuran-3-amine?
The IUPAC name of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-phenanthren-1-ylphenyl)dibenzofuran-3-amine (CID 170301931) is N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-phenanthren-1-ylphenyl)dibenzofuran-3-amine.
What is the SMILES notation for N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-phenanthren-1-ylphenyl)dibenzofuran-3-amine?
The canonical SMILES for N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-phenanthren-1-ylphenyl)dibenzofuran-3-amine is CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccc5c(c4)oc4ccccc45)c4ccccc4-c4cccc5c4ccc4ccccc45)c23)cc(C(C)(C)C)c1.
What is the InChIKey of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-phenanthren-1-ylphenyl)dibenzofuran-3-amine?
The InChIKey is KYLNEWNMSVMMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H51NO/c1-61(2,3)43-36-42(37-44(38-43)62(4,5)6)47-25-15-19-41-20-16-28-55(60(41)47)52-23-10-13-30-57(52)63(45-33-35-54-53-24-11-14-31-58(53)64-59(54)39-45)56-29-12-9-22-51(56)49-27-17-26-48-46-21-8-7-18-40(46)32-34-50(48)49/h7-39H,1-6H3.
What are the key properties of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-phenanthren-1-ylphenyl)dibenzofuran-3-amine?
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-phenanthren-1-ylphenyl)dibenzofuran-3-amine has a molecular weight of 826.10 g/mol, XLogP of 18.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-phenanthren-1-ylphenyl)dibenzofuran-3-amine is sourced from PubChem (CID 170301931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).