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

C48H31NO — CID 146817238

IUPACN-phenanthren-3-yl-9-phenyl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-1-amine
SMILESc1ccc(-c2cccc(N(c3ccc4ccc5ccccc5c4c3)c3cccc4ccc5c6ccc(-c7ccccc7)cc6oc5c34)c2)cc1
InChIInChI=1S/C48H31NO/c1-3-11-32(12-4-1)37-17-9-18-39(29-37)49(40-26-23-35-22-21-34-15-7-8-19-41(34)44(35)31-40)45-20-10-16-36-24-28-43-42-27-25-38(33-13-5-2-6-14-33)30-46(42)50-48(43)47(36)45/h1-31H
InChIKeySBILLOYWPIYYKB-UHFFFAOYSA-N
MW637.78 g/mol
LogP13.85
Rot. Bonds5

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

N-phenanthren-3-yl-9-phenyl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-1-amine (PubChem CID 146817238) has the molecular formula C48H31NO and a molecular weight of 637.78 g/mol. Its IUPAC name is N-phenanthren-3-yl-9-phenyl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-1-amine.

Molecular Properties

Compound NameN-phenanthren-3-yl-9-phenyl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-1-amine
PubChem CID146817238
Molecular FormulaC48H31NO
Molecular Weight637.78 g/mol
Exact Mass637.24
IUPAC NameN-phenanthren-3-yl-9-phenyl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-1-amine
SMILESc1ccc(-c2cccc(N(c3ccc4ccc5ccccc5c4c3)c3cccc4ccc5c6ccc(-c7ccccc7)cc6oc5c34)c2)cc1
InChIInChI=1S/C48H31NO/c1-3-11-32(12-4-1)37-17-9-18-39(29-37)49(40-26-23-35-22-21-34-15-7-8-19-41(34)44(35)31-40)45-20-10-16-36-24-28-43-42-27-25-38(33-13-5-2-6-14-33)30-46(42)50-48(43)47(36)45/h1-31H
InChIKeySBILLOYWPIYYKB-UHFFFAOYSA-N
XLogP13.85
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 513.85
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-phenanthren-2-yl-N,7-diphenylnaphtho[1,2-b][1]benzofuran-1-amine;N-phenanthren-2-yl-N-phenanthren-3-yl-7-phenylnaphtho[1,2-b][1]benzofuran-1-amine;4-phenyl-N-[4-(9-phenylnaphtho[1,2-b][1]benzofuran-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 161138706
N,N-bis(4-phenylphenyl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-phenanthren-2-yl-N-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-phenanthren-3-yl-N-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-(3-phenylphenyl)-N-(4-phenylphenyl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 165050554
N-chrysen-3-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
CID 170131049
N-(4-dibenzofuran-3-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738298
N-(4-chrysen-3-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-amine
CID 170140380
N-naphthalen-1-yl-N-phenyl-18-[4-(N-phenylanilino)phenyl]-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-decaen-5-amine
CID 121260370
N-(4-dibenzofuran-2-ylphenyl)-N-phenanthren-3-yl-8-phenyldibenzofuran-4-amine
CID 168809994
N-phenanthren-2-yl-N-phenanthren-3-yl-7-phenylnaphtho[1,2-b][1]benzofuran-1-amine
CID 146861358
N-phenanthren-9-yl-N-(3-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine
CID 161154090
3-phenanthren-2-yl-N-phenyl-N-[4-(5-phenylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]aniline
CID 167144563
N-naphthalen-1-yl-N-phenanthren-2-ylnaphtho[1,2-b][1]benzofuran-1-amine
CID 167278179
N-chrysen-3-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 170137135

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-3-yl-9-phenyl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-1-amine?
The IUPAC name of N-phenanthren-3-yl-9-phenyl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-1-amine (CID 146817238) is N-phenanthren-3-yl-9-phenyl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-1-amine.
What is the SMILES notation for N-phenanthren-3-yl-9-phenyl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-1-amine?
The canonical SMILES for N-phenanthren-3-yl-9-phenyl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-1-amine is c1ccc(-c2cccc(N(c3ccc4ccc5ccccc5c4c3)c3cccc4ccc5c6ccc(-c7ccccc7)cc6oc5c34)c2)cc1.
What is the InChIKey of N-phenanthren-3-yl-9-phenyl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-1-amine?
The InChIKey is SBILLOYWPIYYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NO/c1-3-11-32(12-4-1)37-17-9-18-39(29-37)49(40-26-23-35-22-21-34-15-7-8-19-41(34)44(35)31-40)45-20-10-16-36-24-28-43-42-27-25-38(33-13-5-2-6-14-33)30-46(42)50-48(43)47(36)45/h1-31H.
What are the key properties of N-phenanthren-3-yl-9-phenyl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-1-amine?
N-phenanthren-3-yl-9-phenyl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-1-amine has a molecular weight of 637.78 g/mol, XLogP of 13.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-3-yl-9-phenyl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-1-amine is sourced from PubChem (CID 146817238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).