CID 157387376

C63H56B5N8OSi2 — CID 157387376

IUPAC—
SMILES[B][B].[B][B][B].c1cncc([Si]2(c3ccc(-c4c5c(nn4C4CCCCO4)CCCC5)nc3)c3ccccc3-c3ccccc32)c1.c1cncc([Si]2(c3ccc(-c4n[nH]c5c4CCCC5)nc3)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C34H32N4OSi.C29H24N4Si.B3.B2/c1-4-14-29-28(13-1)34(38(37-29)33-17-7-8-21-39-33)30-19-18-25(23-36-30)40(24-10-9-20-35-22-24)31-15-5-2-11-26(31)27-12-3-6-16-32(27)40;1-4-12-25-24(11-1)29(33-32-25)26-16-15-21(19-31-26)34(20-8-7-17-30-18-20)27-13-5-2-9-22(27)23-10-3-6-14-28(23)34;1-3-2;1-2/h2-3,5-6,9-12,15-16,18-20,22-23,33H,1,4,7-8,13-14,17,21H2;2-3,5-10,13-19H,1,4,11-12H2,(H,32,33);;
InChIKeyZRWCBCIJQTXILC-UHFFFAOYSA-N
MW1051.43 g/mol
LogP5.48
Rot. Bonds7

About CID 157387376

CID 157387376 (PubChem CID 157387376) has the molecular formula C63H56B5N8OSi2 and a molecular weight of 1051.43 g/mol.

Molecular Properties

Compound NameCID 157387376
PubChem CID157387376
Molecular FormulaC63H56B5N8OSi2
Molecular Weight1051.43 g/mol
Exact Mass1051.46
IUPAC Name—
SMILES[B][B].[B][B][B].c1cncc([Si]2(c3ccc(-c4c5c(nn4C4CCCCO4)CCCC5)nc3)c3ccccc3-c3ccccc32)c1.c1cncc([Si]2(c3ccc(-c4n[nH]c5c4CCCC5)nc3)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C34H32N4OSi.C29H24N4Si.B3.B2/c1-4-14-29-28(13-1)34(38(37-29)33-17-7-8-21-39-33)30-19-18-25(23-36-30)40(24-10-9-20-35-22-24)31-15-5-2-11-26(31)27-12-3-6-16-32(27)40;1-4-12-25-24(11-1)29(33-32-25)26-16-15-21(19-31-26)34(20-8-7-17-30-18-20)27-13-5-2-9-22(27)23-10-3-6-14-28(23)34;1-3-2;1-2/h2-3,5-6,9-12,15-16,18-20,22-23,33H,1,4,7-8,13-14,17,21H2;2-3,5-10,13-19H,1,4,11-12H2,(H,32,33);;
InChIKeyZRWCBCIJQTXILC-UHFFFAOYSA-N
XLogP5.48
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.43
LogP ≤ 55.48
H-Bond Donors ≤ 51
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 157387376?
The IUPAC name of CID 157387376 (CID 157387376) is not available.
What is the SMILES notation for CID 157387376?
The canonical SMILES for CID 157387376 is [B][B].[B][B][B].c1cncc([Si]2(c3ccc(-c4c5c(nn4C4CCCCO4)CCCC5)nc3)c3ccccc3-c3ccccc32)c1.c1cncc([Si]2(c3ccc(-c4n[nH]c5c4CCCC5)nc3)c3ccccc3-c3ccccc32)c1.
What is the InChIKey of CID 157387376?
The InChIKey is ZRWCBCIJQTXILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4OSi.C29H24N4Si.B3.B2/c1-4-14-29-28(13-1)34(38(37-29)33-17-7-8-21-39-33)30-19-18-25(23-36-30)40(24-10-9-20-35-22-24)31-15-5-2-11-26(31)27-12-3-6-16-32(27)40;1-4-12-25-24(11-1)29(33-32-25)26-16-15-21(19-31-26)34(20-8-7-17-30-18-20)27-13-5-2-9-22(27)23-10-3-6-14-28(23)34;1-3-2;1-2/h2-3,5-6,9-12,15-16,18-20,22-23,33H,1,4,7-8,13-14,17,21H2;2-3,5-10,13-19H,1,4,11-12H2,(H,32,33);;.
What are the key properties of CID 157387376?
CID 157387376 has a molecular weight of 1051.43 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157387376 is sourced from PubChem (CID 157387376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).