(2-amino-6-chlorophenyl)methanol;5-chloro-3-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]isoquinoline;1-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]ethanone

C62H54Cl2N2O2 — CID 159066230

IUPAC(2-amino-6-chlorophenyl)methanol;5-chloro-3-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]isoquinoline;1-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cc3ccc2CCc2ccc(cc2)CC3)cc1.Clc1cccc2cnc(-c3ccc(-c4cc5ccc4CCc4ccc(cc4)CC5)cc3)cc12.Nc1cccc(Cl)c1CO
InChIInChI=1S/C31H24ClN.C24H22O.C7H8ClNO/c32-30-3-1-2-27-20-33-31(19-29(27)30)26-16-14-25(15-17-26)28-18-23-9-8-21-4-6-22(7-5-21)10-12-24(28)13-11-23;1-17(25)21-12-14-23(15-13-21)24-16-20-7-6-18-2-4-19(5-3-18)8-10-22(24)11-9-20;8-6-2-1-3-7(9)5(6)4-10/h1-7,11,13-20H,8-10,12H2;2-5,9,11-16H,6-8,10H2,1H3;1-3,10H,4,9H2
InChIKeyJZBWRKOXHNKPPL-UHFFFAOYSA-N
MW930.03 g/mol
LogP14.96
Rot. Bonds5

About (2-amino-6-chlorophenyl)methanol;5-chloro-3-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]isoquinoline;1-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]ethanone

(2-amino-6-chlorophenyl)methanol;5-chloro-3-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]isoquinoline;1-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]ethanone (PubChem CID 159066230) has the molecular formula C62H54Cl2N2O2 and a molecular weight of 930.03 g/mol. Its IUPAC name is (2-amino-6-chlorophenyl)methanol;5-chloro-3-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]isoquinoline;1-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]ethanone.

Molecular Properties

Compound Name(2-amino-6-chlorophenyl)methanol;5-chloro-3-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]isoquinoline;1-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]ethanone
PubChem CID159066230
Molecular FormulaC62H54Cl2N2O2
Molecular Weight930.03 g/mol
Exact Mass928.36
IUPAC Name(2-amino-6-chlorophenyl)methanol;5-chloro-3-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]isoquinoline;1-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cc3ccc2CCc2ccc(cc2)CC3)cc1.Clc1cccc2cnc(-c3ccc(-c4cc5ccc4CCc4ccc(cc4)CC5)cc3)cc12.Nc1cccc(Cl)c1CO
InChIInChI=1S/C31H24ClN.C24H22O.C7H8ClNO/c32-30-3-1-2-27-20-33-31(19-29(27)30)26-16-14-25(15-17-26)28-18-23-9-8-21-4-6-22(7-5-21)10-12-24(28)13-11-23;1-17(25)21-12-14-23(15-13-21)24-16-20-7-6-18-2-4-19(5-3-18)8-10-22(24)11-9-20;8-6-2-1-3-7(9)5(6)4-10/h1-7,11,13-20H,8-10,12H2;2-5,9,11-16H,6-8,10H2,1H3;1-3,10H,4,9H2
InChIKeyJZBWRKOXHNKPPL-UHFFFAOYSA-N
XLogP14.96
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.03
LogP ≤ 514.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-amino-6-chlorophenyl)methanol;5-chloro-3-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]isoquinoline;1-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]ethanone with MolForge

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Related Compounds

5-(3-Chloroanilino)benzo[h]isoquinoline-8-carboxylic acid
CID 137464062
1-[4-[[4-(Aminomethyl)cyclohexyl]amino]-6-[3,5-dichloro-4-(hydroxymethyl)phenyl]-7-fluoroquinolin-3-yl]ethanone
CID 123409876
1-[6-[3-Chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(2-cyclohexylethyl)cyclohexyl]amino]-7-fluoroquinolin-3-yl]ethanone
CID 123564499
[6-[3-Chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(7-hydroxy-3-methylheptyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
CID 123575890
methyl N-[4-(3-chloro-2-quinolin-3-ylphenyl)-8-[[2-fluoro-4-(methylaminomethyl)benzoyl]-methylamino]-4-hydroxyoctyl]carbamate
CID 145490979
[4-(Aminomethyl)-2-fluorophenyl]-[3-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxybutyl]piperidin-1-yl]methanone
CID 173145512
[4-(aminomethyl)phenyl]-[(3R)-3-[(1S)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 57918428
1-[4-[3-Chloro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-8-ylpropan-2-one
CID 58349758
methyl N-[(4S)-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate
CID 59404789
4-[(2S)-1-(6-chloro-8-methylquinolin-4-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoic acid
CID 67312219
[4-(Aminomethyl)phenyl]-[3-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68513755
[4-(aminomethyl)phenyl]-[3-[(1S)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68516730

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-chlorophenyl)methanol;5-chloro-3-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]isoquinoline;1-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]ethanone?
The IUPAC name of (2-amino-6-chlorophenyl)methanol;5-chloro-3-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]isoquinoline;1-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]ethanone (CID 159066230) is (2-amino-6-chlorophenyl)methanol;5-chloro-3-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]isoquinoline;1-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]ethanone.
What is the SMILES notation for (2-amino-6-chlorophenyl)methanol;5-chloro-3-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]isoquinoline;1-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]ethanone?
The canonical SMILES for (2-amino-6-chlorophenyl)methanol;5-chloro-3-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]isoquinoline;1-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]ethanone is CC(=O)c1ccc(-c2cc3ccc2CCc2ccc(cc2)CC3)cc1.Clc1cccc2cnc(-c3ccc(-c4cc5ccc4CCc4ccc(cc4)CC5)cc3)cc12.Nc1cccc(Cl)c1CO.
What is the InChIKey of (2-amino-6-chlorophenyl)methanol;5-chloro-3-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]isoquinoline;1-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]ethanone?
The InChIKey is JZBWRKOXHNKPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN.C24H22O.C7H8ClNO/c32-30-3-1-2-27-20-33-31(19-29(27)30)26-16-14-25(15-17-26)28-18-23-9-8-21-4-6-22(7-5-21)10-12-24(28)13-11-23;1-17(25)21-12-14-23(15-13-21)24-16-20-7-6-18-2-4-19(5-3-18)8-10-22(24)11-9-20;8-6-2-1-3-7(9)5(6)4-10/h1-7,11,13-20H,8-10,12H2;2-5,9,11-16H,6-8,10H2,1H3;1-3,10H,4,9H2.
What are the key properties of (2-amino-6-chlorophenyl)methanol;5-chloro-3-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]isoquinoline;1-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]ethanone?
(2-amino-6-chlorophenyl)methanol;5-chloro-3-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]isoquinoline;1-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]ethanone has a molecular weight of 930.03 g/mol, XLogP of 14.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-chlorophenyl)methanol;5-chloro-3-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]isoquinoline;1-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]ethanone is sourced from PubChem (CID 159066230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).