N-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-5-amine

C50H31NO — CID 167277976

IUPACN-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-5-amine
SMILESc1ccc2c(c1)ccc1cc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cc4c5ccccc5oc4c4ccccc34)ccc12
InChIInChI=1S/C50H31NO/c1-3-13-38-32(11-1)21-22-35-29-37(27-28-40(35)38)51(48-31-47-44-18-9-10-20-49(44)52-50(47)45-19-8-7-17-43(45)48)36-25-23-33(24-26-36)46-30-34-12-2-4-14-39(34)41-15-5-6-16-42(41)46/h1-31H
InChIKeyKAGMFISDSDLKKM-UHFFFAOYSA-N
MW661.80 g/mol
LogP14.49
Rot. Bonds4

About N-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-5-amine

N-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-5-amine (PubChem CID 167277976) has the molecular formula C50H31NO and a molecular weight of 661.80 g/mol. Its IUPAC name is N-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-5-amine.

Molecular Properties

Compound NameN-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-5-amine
PubChem CID167277976
Molecular FormulaC50H31NO
Molecular Weight661.80 g/mol
Exact Mass661.24
IUPAC NameN-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-5-amine
SMILESc1ccc2c(c1)ccc1cc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cc4c5ccccc5oc4c4ccccc34)ccc12
InChIInChI=1S/C50H31NO/c1-3-13-38-32(11-1)21-22-35-29-37(27-28-40(35)38)51(48-31-47-44-18-9-10-20-49(44)52-50(47)45-19-8-7-17-43(45)48)36-25-23-33(24-26-36)46-30-34-12-2-4-14-39(34)41-15-5-6-16-42(41)46/h1-31H
InChIKeyKAGMFISDSDLKKM-UHFFFAOYSA-N
XLogP14.49
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 514.49
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-naphthalen-1-ylphenyl)phenyl]-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-3-amine
CID 167277546
N-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-1-amine
CID 167277912
N-phenanthren-3-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-2-amine
CID 167277186
N-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-8-amine
CID 167277148
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]phenanthren-9-amine
CID 155119875
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
CID 167277432
N-phenanthren-2-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-5-amine
CID 167278199
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 167277337
N-(4-dibenzofuran-4-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline
CID 166939315
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-4-amine
CID 167330132
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-4-amine
CID 167181692
N-(4-phenanthren-9-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine
CID 176820574

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-5-amine?
The IUPAC name of N-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-5-amine (CID 167277976) is N-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-5-amine.
What is the SMILES notation for N-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-5-amine?
The canonical SMILES for N-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-5-amine is c1ccc2c(c1)ccc1cc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cc4c5ccccc5oc4c4ccccc34)ccc12.
What is the InChIKey of N-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-5-amine?
The InChIKey is KAGMFISDSDLKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NO/c1-3-13-38-32(11-1)21-22-35-29-37(27-28-40(35)38)51(48-31-47-44-18-9-10-20-49(44)52-50(47)45-19-8-7-17-43(45)48)36-25-23-33(24-26-36)46-30-34-12-2-4-14-39(34)41-15-5-6-16-42(41)46/h1-31H.
What are the key properties of N-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-5-amine?
N-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-5-amine has a molecular weight of 661.80 g/mol, XLogP of 14.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-5-amine is sourced from PubChem (CID 167277976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).