[4,5,6,7-tetrachloro-11',16'-dimethoxy-22'-(4-methoxyphenyl)spiro[1,3,2λ5-benzodioxastibole-2,1'-8,14-dioxa-22-aza-1λ5-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-6'-yl]methanol

C34H22Cl4NO8Sb — CID 140848677

IUPAC[4,5,6,7-tetrachloro-11',16'-dimethoxy-22'-(4-methoxyphenyl)spiro[1,3,2λ5-benzodioxastibole-2,1'-8,14-dioxa-22-aza-1λ5-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-6'-yl]methanol
SMILESCOc1ccc(N2c3ccc(CO)c4c3[Sb]35(Oc6c(Cl)c(Cl)c(Cl)c(Cl)c6O3)c3c(cc(OC)cc3Oc3c(OC)ccc2c35)O4)cc1
InChIInChI=1S/C28H22NO6.C6H2Cl4O2.Sb/c1-31-22-9-6-19(7-10-22)29-20-5-4-18(17-30)27(12-20)34-24-14-23(32-2)15-25(16-24)35-28-13-21(29)8-11-26(28)33-3;7-1-2(8)4(10)6(12)5(11)3(1)9;/h4-11,14-15,30H,17H2,1-3H3;11-12H;/q;;+2/p-2
InChIKeyYWUDCCVQFZYSKJ-UHFFFAOYSA-L
MW836.12 g/mol
LogP7.70
Rot. Bonds5

About [4,5,6,7-tetrachloro-11',16'-dimethoxy-22'-(4-methoxyphenyl)spiro[1,3,2λ5-benzodioxastibole-2,1'-8,14-dioxa-22-aza-1λ5-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-6'-yl]methanol

[4,5,6,7-tetrachloro-11',16'-dimethoxy-22'-(4-methoxyphenyl)spiro[1,3,2λ5-benzodioxastibole-2,1'-8,14-dioxa-22-aza-1λ5-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-6'-yl]methanol (PubChem CID 140848677) has the molecular formula C34H22Cl4NO8Sb and a molecular weight of 836.12 g/mol. Its IUPAC name is [4,5,6,7-tetrachloro-11',16'-dimethoxy-22'-(4-methoxyphenyl)spiro[1,3,2λ5-benzodioxastibole-2,1'-8,14-dioxa-22-aza-1λ5-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-6'-yl]methanol.

Molecular Properties

Compound Name[4,5,6,7-tetrachloro-11',16'-dimethoxy-22'-(4-methoxyphenyl)spiro[1,3,2λ5-benzodioxastibole-2,1'-8,14-dioxa-22-aza-1λ5-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-6'-yl]methanol
PubChem CID140848677
Molecular FormulaC34H22Cl4NO8Sb
Molecular Weight836.12 g/mol
Exact Mass832.91
IUPAC Name[4,5,6,7-tetrachloro-11',16'-dimethoxy-22'-(4-methoxyphenyl)spiro[1,3,2λ5-benzodioxastibole-2,1'-8,14-dioxa-22-aza-1λ5-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-6'-yl]methanol
SMILESCOc1ccc(N2c3ccc(CO)c4c3[Sb]35(Oc6c(Cl)c(Cl)c(Cl)c(Cl)c6O3)c3c(cc(OC)cc3Oc3c(OC)ccc2c35)O4)cc1
InChIInChI=1S/C28H22NO6.C6H2Cl4O2.Sb/c1-31-22-9-6-19(7-10-22)29-20-5-4-18(17-30)27(12-20)34-24-14-23(32-2)15-25(16-24)35-28-13-21(29)8-11-26(28)33-3;7-1-2(8)4(10)6(12)5(11)3(1)9;/h4-11,14-15,30H,17H2,1-3H3;11-12H;/q;;+2/p-2
InChIKeyYWUDCCVQFZYSKJ-UHFFFAOYSA-L
XLogP7.70
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.12
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [4,5,6,7-tetrachloro-11',16'-dimethoxy-22'-(4-methoxyphenyl)spiro[1,3,2λ5-benzodioxastibole-2,1'-8,14-dioxa-22-aza-1λ5-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-6'-yl]methanol with MolForge

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Related Compounds

[11,16-dimethoxy-22-(4-methoxyphenyl)-1-methyl-8,14-dioxa-22-aza-1-germahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-6-yl]methanol
CID 140848718
6,11,16-trimethoxy-22-(4-methoxyphenyl)-1-methyl-8,14-dioxa-22-aza-1-silahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 163460193
6,11,16-trimethoxy-22-(4-methoxyphenyl)-8,14-dioxa-22-aza-1-silahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 147958465
[4-[4,5,6,7-tetrachloro-5'-(hydroxymethyl)-11',17'-dimethoxy-14',22'-bis(4-methoxyphenyl)spiro[1,3,2λ5-benzodioxabismole-2,1'-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene]-8'-yl]phenyl]methanol
CID 140849184
(3-chloro-2-fluoro-4-methoxyphenyl)methanol
CID 84662935
[3,4-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]methanol
CID 23043876
(2,3,7-trimethoxyphenanthren-9-yl)methanol
CID 71486073
[2-[(5-chloro-2-methoxyphenyl)methoxy]-4-methoxyphenyl]methanol
CID 61268126
2,2',7,7'-tetramethoxy-10,10'-bis(4-methoxyphenyl)-9,9'-spirobi[acridine]
CID 102495613
[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methanol
CID 43141927
1,5-dichloro-2-methoxy-6-(4-methoxyphenyl)naphthalene
CID 22048158
(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol
CID 84682239

Frequently Asked Questions

What is the IUPAC name of [4,5,6,7-tetrachloro-11',16'-dimethoxy-22'-(4-methoxyphenyl)spiro[1,3,2λ5-benzodioxastibole-2,1'-8,14-dioxa-22-aza-1λ5-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-6'-yl]methanol?
The IUPAC name of [4,5,6,7-tetrachloro-11',16'-dimethoxy-22'-(4-methoxyphenyl)spiro[1,3,2λ5-benzodioxastibole-2,1'-8,14-dioxa-22-aza-1λ5-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-6'-yl]methanol (CID 140848677) is [4,5,6,7-tetrachloro-11',16'-dimethoxy-22'-(4-methoxyphenyl)spiro[1,3,2λ5-benzodioxastibole-2,1'-8,14-dioxa-22-aza-1λ5-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-6'-yl]methanol.
What is the SMILES notation for [4,5,6,7-tetrachloro-11',16'-dimethoxy-22'-(4-methoxyphenyl)spiro[1,3,2λ5-benzodioxastibole-2,1'-8,14-dioxa-22-aza-1λ5-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-6'-yl]methanol?
The canonical SMILES for [4,5,6,7-tetrachloro-11',16'-dimethoxy-22'-(4-methoxyphenyl)spiro[1,3,2λ5-benzodioxastibole-2,1'-8,14-dioxa-22-aza-1λ5-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-6'-yl]methanol is COc1ccc(N2c3ccc(CO)c4c3[Sb]35(Oc6c(Cl)c(Cl)c(Cl)c(Cl)c6O3)c3c(cc(OC)cc3Oc3c(OC)ccc2c35)O4)cc1.
What is the InChIKey of [4,5,6,7-tetrachloro-11',16'-dimethoxy-22'-(4-methoxyphenyl)spiro[1,3,2λ5-benzodioxastibole-2,1'-8,14-dioxa-22-aza-1λ5-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-6'-yl]methanol?
The InChIKey is YWUDCCVQFZYSKJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H22NO6.C6H2Cl4O2.Sb/c1-31-22-9-6-19(7-10-22)29-20-5-4-18(17-30)27(12-20)34-24-14-23(32-2)15-25(16-24)35-28-13-21(29)8-11-26(28)33-3;7-1-2(8)4(10)6(12)5(11)3(1)9;/h4-11,14-15,30H,17H2,1-3H3;11-12H;/q;;+2/p-2.
What are the key properties of [4,5,6,7-tetrachloro-11',16'-dimethoxy-22'-(4-methoxyphenyl)spiro[1,3,2λ5-benzodioxastibole-2,1'-8,14-dioxa-22-aza-1λ5-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-6'-yl]methanol?
[4,5,6,7-tetrachloro-11',16'-dimethoxy-22'-(4-methoxyphenyl)spiro[1,3,2λ5-benzodioxastibole-2,1'-8,14-dioxa-22-aza-1λ5-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-6'-yl]methanol has a molecular weight of 836.12 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5,6,7-tetrachloro-11',16'-dimethoxy-22'-(4-methoxyphenyl)spiro[1,3,2λ5-benzodioxastibole-2,1'-8,14-dioxa-22-aza-1λ5-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-6'-yl]methanol is sourced from PubChem (CID 140848677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).