CID 135548066

C44H23N4O8Si7 — CID 135548066

IUPAC—
SMILESOc1cccc(O[Si])c1-c1c2nc(c(-c3c(O[Si])cccc3O[Si])c3ccc([nH]3)c(-c3c(O[Si])cccc3O[Si])c3nc(c(-c4c(O[Si])cccc4O[Si])c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C44H23N4O8Si7/c49-29-5-1-6-30(50-57)41(29)37-21-13-15-23(45-21)38(42-31(51-58)7-2-8-32(42)52-59)25-17-19-27(47-25)40(44-35(55-62)11-4-12-36(44)56-63)28-20-18-26(48-28)39(24-16-14-22(37)46-24)43-33(53-60)9-3-10-34(43)54-61/h1-20,45,48-49H/b37-21+,37-22+,38-23+,38-25+,39-24+,39-26+,40-27+,40-28+
InChIKeyBGCBBHPPZHKHKY-GZNZDWAPSA-N
MW932.29 g/mol
LogP7.27
Rot. Bonds11

About CID 135548066

CID 135548066 (PubChem CID 135548066) has the molecular formula C44H23N4O8Si7 and a molecular weight of 932.29 g/mol.

Molecular Properties

Compound NameCID 135548066
PubChem CID135548066
Molecular FormulaC44H23N4O8Si7
Molecular Weight932.29 g/mol
Exact Mass930.99
IUPAC Name—
SMILESOc1cccc(O[Si])c1-c1c2nc(c(-c3c(O[Si])cccc3O[Si])c3ccc([nH]3)c(-c3c(O[Si])cccc3O[Si])c3nc(c(-c4c(O[Si])cccc4O[Si])c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C44H23N4O8Si7/c49-29-5-1-6-30(50-57)41(29)37-21-13-15-23(45-21)38(42-31(51-58)7-2-8-32(42)52-59)25-17-19-27(47-25)40(44-35(55-62)11-4-12-36(44)56-63)28-20-18-26(48-28)39(24-16-14-22(37)46-24)43-33(53-60)9-3-10-34(43)54-61/h1-20,45,48-49H/b37-21+,37-22+,38-23+,38-25+,39-24+,39-26+,40-27+,40-28+
InChIKeyBGCBBHPPZHKHKY-GZNZDWAPSA-N
XLogP7.27
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.29
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5,10,15-tris(2,6-difluorophenyl)-20-(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin
CID 136880995
tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-[10,15,20-tris[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]-dimethylsilane
CID 5256072
2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
CID 87763868
ruthenium(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)-21,23-dihydroporphyrin;dichloride
CID 135487438
3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenol
CID 3979172
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
5,10,15-tris(2,6-dibromophenyl)-22,23-dihydro-21H-corrin
CID 137266912
iron;5,10,15,20-tetrakis(2-methoxyphenyl)-21,23-dihydroporphyrin
CID 175061750
[3-[10,20-bis(2,6-dihydroxyphenyl)-15-[3-(dimethylamino)-5-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]-5-(dimethylamino)phenyl]-trimethylazanium
CID 136929561
[2-[10,15-bis[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-20-phenyl-21,22-dihydroporphyrin-5-yl]-3-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane
CID 136898631
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
platinum;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 159589008

Frequently Asked Questions

What is the IUPAC name of CID 135548066?
The IUPAC name of CID 135548066 (CID 135548066) is not available.
What is the SMILES notation for CID 135548066?
The canonical SMILES for CID 135548066 is Oc1cccc(O[Si])c1-c1c2nc(c(-c3c(O[Si])cccc3O[Si])c3ccc([nH]3)c(-c3c(O[Si])cccc3O[Si])c3nc(c(-c4c(O[Si])cccc4O[Si])c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of CID 135548066?
The InChIKey is BGCBBHPPZHKHKY-GZNZDWAPSA-N. The full InChI is InChI=1S/C44H23N4O8Si7/c49-29-5-1-6-30(50-57)41(29)37-21-13-15-23(45-21)38(42-31(51-58)7-2-8-32(42)52-59)25-17-19-27(47-25)40(44-35(55-62)11-4-12-36(44)56-63)28-20-18-26(48-28)39(24-16-14-22(37)46-24)43-33(53-60)9-3-10-34(43)54-61/h1-20,45,48-49H/b37-21+,37-22+,38-23+,38-25+,39-24+,39-26+,40-27+,40-28+.
What are the key properties of CID 135548066?
CID 135548066 has a molecular weight of 932.29 g/mol, XLogP of 7.27, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135548066 is sourced from PubChem (CID 135548066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).