N-phenanthren-3-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-2-amine

C44H27NO — CID 167277186

IUPACN-phenanthren-3-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-2-amine
SMILESc1ccc2c(c1)ccc1ccc(N(c3ccc4ccc5c6ccccc6oc5c4c3)c3cc4ccccc4c4ccccc34)cc12
InChIInChI=1S/C44H27NO/c1-3-11-34-28(9-1)17-18-29-19-22-32(26-40(29)34)45(42-25-31-10-2-4-12-35(31)36-13-5-6-14-37(36)42)33-23-20-30-21-24-39-38-15-7-8-16-43(38)46-44(39)41(30)27-33/h1-27H
InChIKeyFKKULVDISRZGCW-UHFFFAOYSA-N
MW585.71 g/mol
LogP12.82
Rot. Bonds3

About N-phenanthren-3-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-2-amine

N-phenanthren-3-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-2-amine (PubChem CID 167277186) has the molecular formula C44H27NO and a molecular weight of 585.71 g/mol. Its IUPAC name is N-phenanthren-3-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-2-amine.

Molecular Properties

Compound NameN-phenanthren-3-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-2-amine
PubChem CID167277186
Molecular FormulaC44H27NO
Molecular Weight585.71 g/mol
Exact Mass585.21
IUPAC NameN-phenanthren-3-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-2-amine
SMILESc1ccc2c(c1)ccc1ccc(N(c3ccc4ccc5c6ccccc6oc5c4c3)c3cc4ccccc4c4ccccc34)cc12
InChIInChI=1S/C44H27NO/c1-3-11-34-28(9-1)17-18-29-19-22-32(26-40(29)34)45(42-25-31-10-2-4-12-35(31)36-13-5-6-14-37(36)42)33-23-20-30-21-24-39-38-15-7-8-16-43(38)46-44(39)41(30)27-33/h1-27H
InChIKeyFKKULVDISRZGCW-UHFFFAOYSA-N
XLogP12.82
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 512.82
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-dibenzofuran-2-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-10-amine
CID 168804116
N-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-5-amine
CID 167277976
N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-3-amine
CID 167277546
N,N-dinaphthalen-1-ylnaphtho[1,2-b][1]benzofuran-2-amine
CID 167277467
N-naphthalen-2-yl-N-phenanthren-9-yldibenzofuran-2-amine
CID 118405743
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
N-naphthalen-1-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-1-amine
CID 167277676
N-chrysen-1-yl-N-phenylnaphtho[1,2-b][1]benzofuran-8-amine
CID 170140586
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
3-N-dibenzofuran-4-yl-10-N,10-N-diphenyl-3-N-(4-phenylphenyl)phenanthrene-3,10-diamine
CID 170283931
5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-di(phenanthren-3-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine
CID 159384397
N-chrysen-1-yl-N-naphthalen-2-yldibenzofuran-4-amine
CID 170130871

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-3-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-2-amine?
The IUPAC name of N-phenanthren-3-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-2-amine (CID 167277186) is N-phenanthren-3-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-2-amine.
What is the SMILES notation for N-phenanthren-3-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-2-amine?
The canonical SMILES for N-phenanthren-3-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-2-amine is c1ccc2c(c1)ccc1ccc(N(c3ccc4ccc5c6ccccc6oc5c4c3)c3cc4ccccc4c4ccccc34)cc12.
What is the InChIKey of N-phenanthren-3-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-2-amine?
The InChIKey is FKKULVDISRZGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NO/c1-3-11-34-28(9-1)17-18-29-19-22-32(26-40(29)34)45(42-25-31-10-2-4-12-35(31)36-13-5-6-14-37(36)42)33-23-20-30-21-24-39-38-15-7-8-16-43(38)46-44(39)41(30)27-33/h1-27H.
What are the key properties of N-phenanthren-3-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-2-amine?
N-phenanthren-3-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-2-amine has a molecular weight of 585.71 g/mol, XLogP of 12.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-3-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-2-amine is sourced from PubChem (CID 167277186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).