CID 176762982

C76H85N3OSi2 — CID 176762982

IUPAC—
SMILESCC(C)[Si](c1cc2c3cc4c(cc3n3c5cc6c7cc([Si](C(C)C)(C(C)C)C(C)C)cc8c9c%10c(ncc9n(c6cc5c(c1)c23)c78)C1(CCCCC1)CCC%101CCCCC1)C(=O)C1c2ccccc2C4c2ccccc21)(C(C)C)C(C)C
InChIInChI=1S/C76H85N3OSi2/c1-42(2)81(43(3)4,44(5)6)48-33-58-54-37-57-61(73(80)68-52-25-17-15-23-50(52)67(57)51-24-16-18-26-53(51)68)40-65(54)78-63-38-56-60-35-49(82(45(7)8,46(9)10)47(11)12)36-62-69-66(79(72(60)62)64(56)39-55(63)59(34-48)71(58)78)41-77-74-70(69)75(27-19-13-20-28-75)31-32-76(74)29-21-14-22-30-76/h15-18,23-26,33-47,67-68H,13-14,19-22,27-32H2,1-12H3
InChIKeyIDGOPMAACWMONN-UHFFFAOYSA-N
MW1112.71 g/mol
LogP20.17
Rot. Bonds8

About CID 176762982

CID 176762982 (PubChem CID 176762982) has the molecular formula C76H85N3OSi2 and a molecular weight of 1112.71 g/mol.

Molecular Properties

Compound NameCID 176762982
PubChem CID176762982
Molecular FormulaC76H85N3OSi2
Molecular Weight1112.71 g/mol
Exact Mass1111.62
IUPAC Name—
SMILESCC(C)[Si](c1cc2c3cc4c(cc3n3c5cc6c7cc([Si](C(C)C)(C(C)C)C(C)C)cc8c9c%10c(ncc9n(c6cc5c(c1)c23)c78)C1(CCCCC1)CCC%101CCCCC1)C(=O)C1c2ccccc2C4c2ccccc21)(C(C)C)C(C)C
InChIInChI=1S/C76H85N3OSi2/c1-42(2)81(43(3)4,44(5)6)48-33-58-54-37-57-61(73(80)68-52-25-17-15-23-50(52)67(57)51-24-16-18-26-53(51)68)40-65(54)78-63-38-56-60-35-49(82(45(7)8,46(9)10)47(11)12)36-62-69-66(79(72(60)62)64(56)39-55(63)59(34-48)71(58)78)41-77-74-70(69)75(27-19-13-20-28-75)31-32-76(74)29-21-14-22-30-76/h15-18,23-26,33-47,67-68H,13-14,19-22,27-32H2,1-12H3
InChIKeyIDGOPMAACWMONN-UHFFFAOYSA-N
XLogP20.17
TPSA38.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.71
LogP ≤ 520.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 176762982?
The IUPAC name of CID 176762982 (CID 176762982) is not available.
What is the SMILES notation for CID 176762982?
The canonical SMILES for CID 176762982 is CC(C)[Si](c1cc2c3cc4c(cc3n3c5cc6c7cc([Si](C(C)C)(C(C)C)C(C)C)cc8c9c%10c(ncc9n(c6cc5c(c1)c23)c78)C1(CCCCC1)CCC%101CCCCC1)C(=O)C1c2ccccc2C4c2ccccc21)(C(C)C)C(C)C.
What is the InChIKey of CID 176762982?
The InChIKey is IDGOPMAACWMONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H85N3OSi2/c1-42(2)81(43(3)4,44(5)6)48-33-58-54-37-57-61(73(80)68-52-25-17-15-23-50(52)67(57)51-24-16-18-26-53(51)68)40-65(54)78-63-38-56-60-35-49(82(45(7)8,46(9)10)47(11)12)36-62-69-66(79(72(60)62)64(56)39-55(63)59(34-48)71(58)78)41-77-74-70(69)75(27-19-13-20-28-75)31-32-76(74)29-21-14-22-30-76/h15-18,23-26,33-47,67-68H,13-14,19-22,27-32H2,1-12H3.
What are the key properties of CID 176762982?
CID 176762982 has a molecular weight of 1112.71 g/mol, XLogP of 20.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176762982 is sourced from PubChem (CID 176762982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).