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

C59H41NO — CID 170401534

IUPACN-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine
SMILESCc1c(-c2cccc(-c3ccc(-c4ccc(N(c5ccc(-c6cccc(-c7ccccc7)c6)cc5)c5cc6ccccc6c6ccccc56)cc4)cc3)c2)oc2ccccc12
InChIInChI=1S/C59H41NO/c1-40-53-20-9-10-24-58(53)61-59(40)50-19-12-18-48(38-50)44-27-25-42(26-28-44)43-29-33-51(34-30-43)60(57-39-49-15-5-6-21-54(49)55-22-7-8-23-56(55)57)52-35-31-45(32-36-52)47-17-11-16-46(37-47)41-13-3-2-4-14-41/h2-39H,1H3
InChIKeyTVAGFHAGIHWDRH-UHFFFAOYSA-N
MW779.98 g/mol
LogP16.85
Rot. Bonds8

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

N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine (PubChem CID 170401534) has the molecular formula C59H41NO and a molecular weight of 779.98 g/mol. Its IUPAC name is N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine.

Molecular Properties

Compound NameN-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine
PubChem CID170401534
Molecular FormulaC59H41NO
Molecular Weight779.98 g/mol
Exact Mass779.32
IUPAC NameN-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine
SMILESCc1c(-c2cccc(-c3ccc(-c4ccc(N(c5ccc(-c6cccc(-c7ccccc7)c6)cc5)c5cc6ccccc6c6ccccc56)cc4)cc3)c2)oc2ccccc12
InChIInChI=1S/C59H41NO/c1-40-53-20-9-10-24-58(53)61-59(40)50-19-12-18-48(38-50)44-27-25-42(26-28-44)43-29-33-51(34-30-43)60(57-39-49-15-5-6-21-54(49)55-22-7-8-23-56(55)57)52-35-31-45(32-36-52)47-17-11-16-46(37-47)41-13-3-2-4-14-41/h2-39H,1H3
InChIKeyTVAGFHAGIHWDRH-UHFFFAOYSA-N
XLogP16.85
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.98
LogP ≤ 516.85
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-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-naphthalen-2-ylphenanthren-9-amine
CID 170399244
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
N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 170401544
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 170399267
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
N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]naphthalen-1-amine
CID 170401567
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]-2-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 170401454
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N,2-bis(4-phenylphenyl)aniline
CID 170526144
4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 170401432
N-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(2-phenylphenyl)phenyl]phenanthren-9-amine
CID 170399211

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine?
The IUPAC name of N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine (CID 170401534) is N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine.
What is the SMILES notation for N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine?
The canonical SMILES for N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine is Cc1c(-c2cccc(-c3ccc(-c4ccc(N(c5ccc(-c6cccc(-c7ccccc7)c6)cc5)c5cc6ccccc6c6ccccc56)cc4)cc3)c2)oc2ccccc12.
What is the InChIKey of N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine?
The InChIKey is TVAGFHAGIHWDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41NO/c1-40-53-20-9-10-24-58(53)61-59(40)50-19-12-18-48(38-50)44-27-25-42(26-28-44)43-29-33-51(34-30-43)60(57-39-49-15-5-6-21-54(49)55-22-7-8-23-56(55)57)52-35-31-45(32-36-52)47-17-11-16-46(37-47)41-13-3-2-4-14-41/h2-39H,1H3.
What are the key properties of N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine?
N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine has a molecular weight of 779.98 g/mol, XLogP of 16.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine is sourced from PubChem (CID 170401534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).