CID 135529406

C72H80N8O2Si3 — CID 135529406

IUPAC—
SMILESCC(C)C[Si](CC(C)C)(CC(C)C)O[Si]O[Si](CC(C)C)(CC(C)C)CC(C)C.c1ccc2cc3c(cc2c1)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5ccccc5cc41)-c1cc4ccccc4cc1-3)c1cc3ccccc3cc21
InChIInChI=1S/C48H26N8.C24H54O2Si3/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41;1-19(2)13-28(14-20(3)4,15-21(5)6)25-27-26-29(16-22(7)8,17-23(9)10)18-24(11)12/h1-24H,(H2,49,50,51,52,53,54,55,56);19-24H,13-18H2,1-12H3
InChIKeyKTGOKALVQGYBID-UHFFFAOYSA-N
MW1173.74 g/mol
LogP19.86
Rot. Bonds16

About CID 135529406

CID 135529406 (PubChem CID 135529406) has the molecular formula C72H80N8O2Si3 and a molecular weight of 1173.74 g/mol.

Molecular Properties

Compound NameCID 135529406
PubChem CID135529406
Molecular FormulaC72H80N8O2Si3
Molecular Weight1173.74 g/mol
Exact Mass1172.57
IUPAC Name—
SMILESCC(C)C[Si](CC(C)C)(CC(C)C)O[Si]O[Si](CC(C)C)(CC(C)C)CC(C)C.c1ccc2cc3c(cc2c1)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5ccccc5cc41)-c1cc4ccccc4cc1-3)c1cc3ccccc3cc21
InChIInChI=1S/C48H26N8.C24H54O2Si3/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41;1-19(2)13-28(14-20(3)4,15-21(5)6)25-27-26-29(16-22(7)8,17-23(9)10)18-24(11)12/h1-24H,(H2,49,50,51,52,53,54,55,56);19-24H,13-18H2,1-12H3
InChIKeyKTGOKALVQGYBID-UHFFFAOYSA-N
XLogP19.86
TPSA127.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.74
LogP ≤ 519.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 135529406?
The IUPAC name of CID 135529406 (CID 135529406) is not available.
What is the SMILES notation for CID 135529406?
The canonical SMILES for CID 135529406 is CC(C)C[Si](CC(C)C)(CC(C)C)O[Si]O[Si](CC(C)C)(CC(C)C)CC(C)C.c1ccc2cc3c(cc2c1)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5ccccc5cc41)-c1cc4ccccc4cc1-3)c1cc3ccccc3cc21.
What is the InChIKey of CID 135529406?
The InChIKey is KTGOKALVQGYBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N8.C24H54O2Si3/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41;1-19(2)13-28(14-20(3)4,15-21(5)6)25-27-26-29(16-22(7)8,17-23(9)10)18-24(11)12/h1-24H,(H2,49,50,51,52,53,54,55,56);19-24H,13-18H2,1-12H3.
What are the key properties of CID 135529406?
CID 135529406 has a molecular weight of 1173.74 g/mol, XLogP of 19.86, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135529406 is sourced from PubChem (CID 135529406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).