CID 157051392

C110H87BBrN4O2S4Si3 — CID 157051392

IUPAC—
SMILESC[Si](C)(c1ccccc1)c1ccccc1Br.C[Si]1(C)c2ccccc2C2(c3ccccc31)c1cc(N(c3ccccc3)c3ccccc3)sc1C1(c3ccccc3[Si](C)(C)c3ccccc31)c1cc(N(c3ccccc3)c3ccccc3)sc12.O=C1c2cc(N(c3ccccc3)c3ccccc3)sc2C(=O)c2cc(N(c3ccccc3)c3ccccc3)sc21.[B]
InChIInChI=1S/C62H50N2S2Si2.C34H22N2O2S2.C14H15BrSi.B/c1-67(2)53-37-21-17-33-47(53)61(48-34-18-22-38-54(48)67)51-41-57(63(43-25-9-5-10-26-43)44-27-11-6-12-28-44)66-60(51)62(49-35-19-23-39-55(49)68(3,4)56-40-24-20-36-50(56)62)52-42-58(65-59(52)61)64(45-29-13-7-14-30-45)46-31-15-8-16-32-46;37-31-27-21-29(35(23-13-5-1-6-14-23)24-15-7-2-8-16-24)39-33(27)32(38)28-22-30(40-34(28)31)36(25-17-9-3-10-18-25)26-19-11-4-12-20-26;1-16(2,12-8-4-3-5-9-12)14-11-7-6-10-13(14)15;/h5-42H,1-4H3;1-22H;3-11H,1-2H3;
InChIKeySBTVTPFVAJRMLO-UHFFFAOYSA-N
MW1800.17 g/mol
LogP26.52
Rot. Bonds14

About CID 157051392

CID 157051392 (PubChem CID 157051392) has the molecular formula C110H87BBrN4O2S4Si3 and a molecular weight of 1800.17 g/mol.

Molecular Properties

Compound NameCID 157051392
PubChem CID157051392
Molecular FormulaC110H87BBrN4O2S4Si3
Molecular Weight1800.17 g/mol
Exact Mass1797.43
IUPAC Name—
SMILESC[Si](C)(c1ccccc1)c1ccccc1Br.C[Si]1(C)c2ccccc2C2(c3ccccc31)c1cc(N(c3ccccc3)c3ccccc3)sc1C1(c3ccccc3[Si](C)(C)c3ccccc31)c1cc(N(c3ccccc3)c3ccccc3)sc12.O=C1c2cc(N(c3ccccc3)c3ccccc3)sc2C(=O)c2cc(N(c3ccccc3)c3ccccc3)sc21.[B]
InChIInChI=1S/C62H50N2S2Si2.C34H22N2O2S2.C14H15BrSi.B/c1-67(2)53-37-21-17-33-47(53)61(48-34-18-22-38-54(48)67)51-41-57(63(43-25-9-5-10-26-43)44-27-11-6-12-28-44)66-60(51)62(49-35-19-23-39-55(49)68(3,4)56-40-24-20-36-50(56)62)52-42-58(65-59(52)61)64(45-29-13-7-14-30-45)46-31-15-8-16-32-46;37-31-27-21-29(35(23-13-5-1-6-14-23)24-15-7-2-8-16-24)39-33(27)32(38)28-22-30(40-34(28)31)36(25-17-9-3-10-18-25)26-19-11-4-12-20-26;1-16(2,12-8-4-3-5-9-12)14-11-7-6-10-13(14)15;/h5-42H,1-4H3;1-22H;3-11H,1-2H3;
InChIKeySBTVTPFVAJRMLO-UHFFFAOYSA-N
XLogP26.52
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001800.17
LogP ≤ 526.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157051392?
The IUPAC name of CID 157051392 (CID 157051392) is not available.
What is the SMILES notation for CID 157051392?
The canonical SMILES for CID 157051392 is C[Si](C)(c1ccccc1)c1ccccc1Br.C[Si]1(C)c2ccccc2C2(c3ccccc31)c1cc(N(c3ccccc3)c3ccccc3)sc1C1(c3ccccc3[Si](C)(C)c3ccccc31)c1cc(N(c3ccccc3)c3ccccc3)sc12.O=C1c2cc(N(c3ccccc3)c3ccccc3)sc2C(=O)c2cc(N(c3ccccc3)c3ccccc3)sc21.[B].
What is the InChIKey of CID 157051392?
The InChIKey is SBTVTPFVAJRMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50N2S2Si2.C34H22N2O2S2.C14H15BrSi.B/c1-67(2)53-37-21-17-33-47(53)61(48-34-18-22-38-54(48)67)51-41-57(63(43-25-9-5-10-26-43)44-27-11-6-12-28-44)66-60(51)62(49-35-19-23-39-55(49)68(3,4)56-40-24-20-36-50(56)62)52-42-58(65-59(52)61)64(45-29-13-7-14-30-45)46-31-15-8-16-32-46;37-31-27-21-29(35(23-13-5-1-6-14-23)24-15-7-2-8-16-24)39-33(27)32(38)28-22-30(40-34(28)31)36(25-17-9-3-10-18-25)26-19-11-4-12-20-26;1-16(2,12-8-4-3-5-9-12)14-11-7-6-10-13(14)15;/h5-42H,1-4H3;1-22H;3-11H,1-2H3;.
What are the key properties of CID 157051392?
CID 157051392 has a molecular weight of 1800.17 g/mol, XLogP of 26.52, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157051392 is sourced from PubChem (CID 157051392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).