N-(2-naphtho[2,3-b][1]benzofuran-4-ylphenyl)-N-phenanthren-9-ylphenanthren-2-amine

C50H31NO — CID 174275538

IUPACN-(2-naphtho[2,3-b][1]benzofuran-4-ylphenyl)-N-phenanthren-9-ylphenanthren-2-amine
SMILESc1ccc(N(c2ccc3c(ccc4ccccc43)c2)c2cc3ccccc3c3ccccc23)c(-c2cccc3c2oc2cc4ccccc4cc23)c1
InChIInChI=1S/C50H31NO/c1-2-14-34-31-49-46(29-33(34)13-1)45-22-11-21-44(50(45)52-49)43-20-9-10-23-47(43)51(37-26-27-40-36(28-37)25-24-32-12-3-5-16-38(32)40)48-30-35-15-4-6-17-39(35)41-18-7-8-19-42(41)48/h1-31H
InChIKeyJKDNOXOWEWEUIJ-UHFFFAOYSA-N
MW661.80 g/mol
LogP14.49
Rot. Bonds4

About N-(2-naphtho[2,3-b][1]benzofuran-4-ylphenyl)-N-phenanthren-9-ylphenanthren-2-amine

N-(2-naphtho[2,3-b][1]benzofuran-4-ylphenyl)-N-phenanthren-9-ylphenanthren-2-amine (PubChem CID 174275538) has the molecular formula C50H31NO and a molecular weight of 661.80 g/mol. Its IUPAC name is N-(2-naphtho[2,3-b][1]benzofuran-4-ylphenyl)-N-phenanthren-9-ylphenanthren-2-amine.

Molecular Properties

Compound NameN-(2-naphtho[2,3-b][1]benzofuran-4-ylphenyl)-N-phenanthren-9-ylphenanthren-2-amine
PubChem CID174275538
Molecular FormulaC50H31NO
Molecular Weight661.80 g/mol
Exact Mass661.24
IUPAC NameN-(2-naphtho[2,3-b][1]benzofuran-4-ylphenyl)-N-phenanthren-9-ylphenanthren-2-amine
SMILESc1ccc(N(c2ccc3c(ccc4ccccc43)c2)c2cc3ccccc3c3ccccc23)c(-c2cccc3c2oc2cc4ccccc4cc23)c1
InChIInChI=1S/C50H31NO/c1-2-14-34-31-49-46(29-33(34)13-1)45-22-11-21-44(50(45)52-49)43-20-9-10-23-47(43)51(37-26-27-40-36(28-37)25-24-32-12-3-5-16-38(32)40)48-30-35-15-4-6-17-39(35)41-18-7-8-19-42(41)48/h1-31H
InChIKeyJKDNOXOWEWEUIJ-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-(2-naphtho[2,3-b][1]benzofuran-4-ylphenyl)-N-phenanthren-2-ylphenanthren-2-amine
CID 174275128
N-(2-naphtho[2,3-b][1]benzofuran-4-ylphenyl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 174275519
N-(2-naphtho[2,3-b][1]benzofuran-4-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-3,4-diphenylaniline
CID 174275343
N-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzofuran-1-amine
CID 167031792
4-naphthalen-1-yl-N-naphthalen-2-yl-N-phenanthren-1-yldibenzofuran-1-amine
CID 176820677
N-(2-dibenzofuran-4-ylphenyl)-N-[3-phenyl-4-(4-phenylphenyl)phenyl]phenanthren-9-amine
CID 155303613
N-(3-dibenzofuran-4-yl-2-naphthalen-2-ylphenyl)-N-(2-phenanthren-2-ylphenyl)dibenzofuran-3-amine
CID 170666032
N-chrysen-1-yl-N-naphthalen-2-yldibenzofuran-4-amine
CID 170130871
9-N,23-N-di(phenanthren-9-yl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine
CID 155359554
8-N,23-N-di(phenanthren-2-yl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155361439
N-(4-naphthalen-2-ylphenyl)-2-[7-[6-[4-(N-(2-naphtho[2,3-b][1]benzofuran-4-ylphenyl)-3-phenylanilino)phenyl]naphthalen-1-yl]naphtho[2,3-b][1]benzofuran-4-yl]-N-(4-phenylphenyl)aniline
CID 174275030
N-(2-naphtho[2,3-b][1]benzofuran-2-ylphenyl)-N-(4-phenanthren-1-ylphenyl)dibenzofuran-4-amine
CID 174285658

Frequently Asked Questions

What is the IUPAC name of N-(2-naphtho[2,3-b][1]benzofuran-4-ylphenyl)-N-phenanthren-9-ylphenanthren-2-amine?
The IUPAC name of N-(2-naphtho[2,3-b][1]benzofuran-4-ylphenyl)-N-phenanthren-9-ylphenanthren-2-amine (CID 174275538) is N-(2-naphtho[2,3-b][1]benzofuran-4-ylphenyl)-N-phenanthren-9-ylphenanthren-2-amine.
What is the SMILES notation for N-(2-naphtho[2,3-b][1]benzofuran-4-ylphenyl)-N-phenanthren-9-ylphenanthren-2-amine?
The canonical SMILES for N-(2-naphtho[2,3-b][1]benzofuran-4-ylphenyl)-N-phenanthren-9-ylphenanthren-2-amine is c1ccc(N(c2ccc3c(ccc4ccccc43)c2)c2cc3ccccc3c3ccccc23)c(-c2cccc3c2oc2cc4ccccc4cc23)c1.
What is the InChIKey of N-(2-naphtho[2,3-b][1]benzofuran-4-ylphenyl)-N-phenanthren-9-ylphenanthren-2-amine?
The InChIKey is JKDNOXOWEWEUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NO/c1-2-14-34-31-49-46(29-33(34)13-1)45-22-11-21-44(50(45)52-49)43-20-9-10-23-47(43)51(37-26-27-40-36(28-37)25-24-32-12-3-5-16-38(32)40)48-30-35-15-4-6-17-39(35)41-18-7-8-19-42(41)48/h1-31H.
What are the key properties of N-(2-naphtho[2,3-b][1]benzofuran-4-ylphenyl)-N-phenanthren-9-ylphenanthren-2-amine?
N-(2-naphtho[2,3-b][1]benzofuran-4-ylphenyl)-N-phenanthren-9-ylphenanthren-2-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-(2-naphtho[2,3-b][1]benzofuran-4-ylphenyl)-N-phenanthren-9-ylphenanthren-2-amine is sourced from PubChem (CID 174275538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).