N-chrysen-3-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine

C46H29NO — CID 170131049

IUPACN-chrysen-3-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
SMILESc1ccc(-c2cccc(N(c3ccc4c(c3)oc3c5ccccc5ccc43)c3ccc4ccc5c6ccccc6ccc5c4c3)c2)cc1
InChIInChI=1S/C46H29NO/c1-2-9-30(10-3-1)34-13-8-14-35(27-34)47(37-22-26-42-43-25-20-32-12-5-7-16-39(32)46(43)48-45(42)29-37)36-21-17-33-19-23-40-38-15-6-4-11-31(38)18-24-41(40)44(33)28-36/h1-29H
InChIKeyOKUWILTXHNTKKL-UHFFFAOYSA-N
MW611.74 g/mol
LogP13.34
Rot. Bonds4

About N-chrysen-3-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine

N-chrysen-3-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine (PubChem CID 170131049) has the molecular formula C46H29NO and a molecular weight of 611.74 g/mol. Its IUPAC name is N-chrysen-3-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine.

Molecular Properties

Compound NameN-chrysen-3-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
PubChem CID170131049
Molecular FormulaC46H29NO
Molecular Weight611.74 g/mol
Exact Mass611.22
IUPAC NameN-chrysen-3-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
SMILESc1ccc(-c2cccc(N(c3ccc4c(c3)oc3c5ccccc5ccc43)c3ccc4ccc5c6ccccc6ccc5c4c3)c2)cc1
InChIInChI=1S/C46H29NO/c1-2-9-30(10-3-1)34-13-8-14-35(27-34)47(37-22-26-42-43-25-20-32-12-5-7-16-39(32)46(43)48-45(42)29-37)36-21-17-33-19-23-40-38-15-6-4-11-31(38)18-24-41(40)44(33)28-36/h1-29H
InChIKeyOKUWILTXHNTKKL-UHFFFAOYSA-N
XLogP13.34
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 513.34
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-chrysen-3-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 170137135
N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 170137527
N-(4-phenanthren-9-ylphenyl)-5-phenyl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
CID 167143588
N-phenanthren-3-yl-9-phenyl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-1-amine
CID 146817238
3-phenanthren-2-yl-N-phenyl-N-[4-(5-phenylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]aniline
CID 167144563
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-2-ylnaphtho[1,2-b][1]benzofuran-9-amine
CID 169064583
N-phenanthren-3-yl-N-(3-phenylphenyl)chrysen-2-amine
CID 170136248
N-dibenzofuran-3-yl-2-phenyl-N-(3-phenylphenyl)naphtho[1,2-g][1,3]benzoxazol-8-amine
CID 174293796
5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260416
N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-9-amine
CID 176616609
N-chrysen-3-yl-N-(3-naphthalen-1-ylphenyl)dibenzofuran-3-amine
CID 170130376
N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-3-phenylaniline
CID 167329469

Frequently Asked Questions

What is the IUPAC name of N-chrysen-3-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine?
The IUPAC name of N-chrysen-3-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine (CID 170131049) is N-chrysen-3-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine.
What is the SMILES notation for N-chrysen-3-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine?
The canonical SMILES for N-chrysen-3-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine is c1ccc(-c2cccc(N(c3ccc4c(c3)oc3c5ccccc5ccc43)c3ccc4ccc5c6ccccc6ccc5c4c3)c2)cc1.
What is the InChIKey of N-chrysen-3-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine?
The InChIKey is OKUWILTXHNTKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NO/c1-2-9-30(10-3-1)34-13-8-14-35(27-34)47(37-22-26-42-43-25-20-32-12-5-7-16-39(32)46(43)48-45(42)29-37)36-21-17-33-19-23-40-38-15-6-4-11-31(38)18-24-41(40)44(33)28-36/h1-29H.
What are the key properties of N-chrysen-3-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine?
N-chrysen-3-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine has a molecular weight of 611.74 g/mol, XLogP of 13.34, 4 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-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine is sourced from PubChem (CID 170131049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).