N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-naphthalen-2-ylphenanthren-9-amine

C45H31NO — CID 170399244

IUPACN-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-naphthalen-2-ylphenanthren-9-amine
SMILESCc1c(-c2cccc(-c3ccc(N(c4ccc5ccccc5c4)c4cc5ccccc5c5ccccc45)cc3)c2)oc2ccccc12
InChIInChI=1S/C45H31NO/c1-30-39-16-8-9-20-44(39)47-45(30)36-15-10-14-33(27-36)32-21-24-37(25-22-32)46(38-26-23-31-11-2-3-12-34(31)28-38)43-29-35-13-4-5-17-40(35)41-18-6-7-19-42(41)43/h2-29H,1H3
InChIKeyIXSWVACLMYEXNR-UHFFFAOYSA-N
MW601.75 g/mol
LogP13.00
Rot. Bonds5

About N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-naphthalen-2-ylphenanthren-9-amine

N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-naphthalen-2-ylphenanthren-9-amine (PubChem CID 170399244) has the molecular formula C45H31NO and a molecular weight of 601.75 g/mol. Its IUPAC name is N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-naphthalen-2-ylphenanthren-9-amine.

Molecular Properties

Compound NameN-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-naphthalen-2-ylphenanthren-9-amine
PubChem CID170399244
Molecular FormulaC45H31NO
Molecular Weight601.75 g/mol
Exact Mass601.24
IUPAC NameN-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-naphthalen-2-ylphenanthren-9-amine
SMILESCc1c(-c2cccc(-c3ccc(N(c4ccc5ccccc5c4)c4cc5ccccc5c5ccccc45)cc3)c2)oc2ccccc12
InChIInChI=1S/C45H31NO/c1-30-39-16-8-9-20-44(39)47-45(30)36-15-10-14-33(27-36)32-21-24-37(25-22-32)46(38-26-23-31-11-2-3-12-34(31)28-38)43-29-35-13-4-5-17-40(35)41-18-6-7-19-42(41)43/h2-29H,1H3
InChIKeyIXSWVACLMYEXNR-UHFFFAOYSA-N
XLogP13.00
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 513.00
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-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 170401534
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 170399243
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[2-(4-phenylphenyl)phenyl]naphthalen-2-amine
CID 170399246
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]naphthalen-2-amine
CID 170399249
3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170526059
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline
CID 170399413
N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 170401473
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 170399255
3-(3-methyl-1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 170400365
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 170399267
N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 170401544
4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 170401432

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-naphthalen-2-ylphenanthren-9-amine?
The IUPAC name of N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-naphthalen-2-ylphenanthren-9-amine (CID 170399244) is N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-naphthalen-2-ylphenanthren-9-amine.
What is the SMILES notation for N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-naphthalen-2-ylphenanthren-9-amine?
The canonical SMILES for N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-naphthalen-2-ylphenanthren-9-amine is Cc1c(-c2cccc(-c3ccc(N(c4ccc5ccccc5c4)c4cc5ccccc5c5ccccc45)cc3)c2)oc2ccccc12.
What is the InChIKey of N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-naphthalen-2-ylphenanthren-9-amine?
The InChIKey is IXSWVACLMYEXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31NO/c1-30-39-16-8-9-20-44(39)47-45(30)36-15-10-14-33(27-36)32-21-24-37(25-22-32)46(38-26-23-31-11-2-3-12-34(31)28-38)43-29-35-13-4-5-17-40(35)41-18-6-7-19-42(41)43/h2-29H,1H3.
What are the key properties of N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-naphthalen-2-ylphenanthren-9-amine?
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-naphthalen-2-ylphenanthren-9-amine has a molecular weight of 601.75 g/mol, XLogP of 13.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-naphthalen-2-ylphenanthren-9-amine is sourced from PubChem (CID 170399244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).