1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N-phenanthren-9-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine

C58H38N2O — CID 170779449

IUPAC1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N-phenanthren-9-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3cccc(N(c4ccccc4)c4cc5ccccc5c5ccccc45)c3)c3ccc4ccc5cc6oc7ccccc7c6cc5c4c3)cc2)cc1
InChIInChI=1S/C58H38N2O/c1-3-14-39(15-4-1)40-28-31-45(32-29-40)59(48-33-30-41-26-27-43-35-58-55(38-54(43)53(41)37-48)52-24-11-12-25-57(52)61-58)46-19-13-20-47(36-46)60(44-17-5-2-6-18-44)56-34-42-16-7-8-21-49(42)50-22-9-10-23-51(50)56/h1-38H
InChIKeyLFPMPOVNNINMEN-UHFFFAOYSA-N
MW778.96 g/mol
LogP16.81
Rot. Bonds7

About 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N-phenanthren-9-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine

1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N-phenanthren-9-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 170779449) has the molecular formula C58H38N2O and a molecular weight of 778.96 g/mol. Its IUPAC name is 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N-phenanthren-9-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N-phenanthren-9-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
PubChem CID170779449
Molecular FormulaC58H38N2O
Molecular Weight778.96 g/mol
Exact Mass778.30
IUPAC Name1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N-phenanthren-9-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3cccc(N(c4ccccc4)c4cc5ccccc5c5ccccc45)c3)c3ccc4ccc5cc6oc7ccccc7c6cc5c4c3)cc2)cc1
InChIInChI=1S/C58H38N2O/c1-3-14-39(15-4-1)40-28-31-45(32-29-40)59(48-33-30-41-26-27-43-35-58-55(38-54(43)53(41)37-48)52-24-11-12-25-57(52)61-58)46-19-13-20-47(36-46)60(44-17-5-2-6-18-44)56-34-42-16-7-8-21-49(42)50-22-9-10-23-51(50)56/h1-38H
InChIKeyLFPMPOVNNINMEN-UHFFFAOYSA-N
XLogP16.81
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.96
LogP ≤ 516.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N-phenanthren-9-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine with MolForge

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Related Compounds

N-phenanthren-9-yl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-2-amine
CID 89295821
N-phenyl-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 171607675
N-phenyl-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 171607647
N-phenanthren-9-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 89295825
N-naphthalen-2-yl-N-(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine
CID 170779635
N,N-bis(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine
CID 170779350
N-dibenzofuran-2-yl-N-(7-phenylphenanthren-9-yl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
CID 170779179
N-[4-[4-[dibenzofuran-2-yl(phenanthren-9-yl)amino]phenyl]phenyl]-N-phenanthren-9-yldibenzofuran-2-amine;1-N,3-N-di(dibenzofuran-2-yl)-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,3-N-di(dibenzofuran-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,4-N-di(dibenzofuran-3-yl)-1-N,4-N-diphenylbenzene-1,4-diamine;1-N,4-N-di(dibenzofuran-4-yl)-1-N,4-N-diphenylbenzene-1,4-diamine;N-phenanthren-9-yl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-2-amine
CID 157328042
N-dibenzofuran-3-yl-N-phenanthren-1-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 170779480
N-phenyl-N-(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-amine
CID 170779008
N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 170779528
N-(6-phenylnaphthalen-2-yl)-N-(3-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 170779368

Frequently Asked Questions

What is the IUPAC name of 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N-phenanthren-9-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N-phenanthren-9-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine (CID 170779449) is 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N-phenanthren-9-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N-phenanthren-9-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N-phenanthren-9-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine is c1ccc(-c2ccc(N(c3cccc(N(c4ccccc4)c4cc5ccccc5c5ccccc45)c3)c3ccc4ccc5cc6oc7ccccc7c6cc5c4c3)cc2)cc1.
What is the InChIKey of 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N-phenanthren-9-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The InChIKey is LFPMPOVNNINMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2O/c1-3-14-39(15-4-1)40-28-31-45(32-29-40)59(48-33-30-41-26-27-43-35-58-55(38-54(43)53(41)37-48)52-24-11-12-25-57(52)61-58)46-19-13-20-47(36-46)60(44-17-5-2-6-18-44)56-34-42-16-7-8-21-49(42)50-22-9-10-23-51(50)56/h1-38H.
What are the key properties of 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N-phenanthren-9-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N-phenanthren-9-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 778.96 g/mol, XLogP of 16.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N-phenanthren-9-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 170779449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).