CID 159829969

C74H84BCl3IN22O9Si2 — CID 159829969

IUPAC—

SMILESCC(=O)Nc1cc(-n2cc(-c3ncn(COCC[Si](C)(C)C)n3)c(-c3cc(C=O)ccc3Cl)n2)c(C)cn1.CC(=O)Nc1cc(-n2cc(-c3ncn(COCC[Si](C)(C)C)n3)c(I)n2)c(C)cn1.CC(=O)Nc1cc(-n2cc(-c3ncn[nH]3)c(-c3cc(CN(C)C)ccc3Cl)n2)c(C)cn1.O=Cc1ccc(Cl)c(O[B]O)c1

InChIInChI=1S/C26H30ClN7O3Si.C22H23ClN8O.C19H26IN7O2Si.C7H5BClO3/c1-17-12-28-24(30-18(2)36)11-23(17)34-13-21(25(31-34)20-10-19(14-35)6-7-22(20)27)26-29-15-33(32-26)16-37-8-9-38(3,4)5;1-13-9-24-20(27-14(2)32)8-19(13)31-11-17(22-25-12-26-28-22)21(29-31)16-7-15(10-30(3)4)5-6-18(16)23;1-13-9-21-17(23-14(2)28)8-16(13)27-10-15(18(20)24-27)19-22-11-26(25-19)12-29-6-7-30(3,4)5;9-6-2-1-5(4-10)3-7(6)12-8-11/h6-7,10-15H,8-9,16H2,1-5H3,(H,28,30,36);5-9,11-12H,10H2,1-4H3,(H,24,27,32)(H,25,26,28);8-11H,6-7,12H2,1-5H3,(H,21,23,28);1-4,11H

InChIKeyRRRDLGNCGCMROZ-UHFFFAOYSA-N

MW1725.88 g/mol

LogP13.71

Rot. Bonds27

About CID 159829969

CID 159829969 (PubChem CID 159829969) has the molecular formula C74H84BCl3IN22O9Si2 and a molecular weight of 1725.88 g/mol.

Molecular Properties

Compound Name	CID 159829969
PubChem CID	159829969
Molecular Formula	C74H84BCl3IN22O9Si2
Molecular Weight	1725.88 g/mol
Exact Mass	1723.45
IUPAC Name	—
SMILES	CC(=O)Nc1cc(-n2cc(-c3ncn(COCC[Si](C)(C)C)n3)c(-c3cc(C=O)ccc3Cl)n2)c(C)cn1.CC(=O)Nc1cc(-n2cc(-c3ncn(COCC[Si](C)(C)C)n3)c(I)n2)c(C)cn1.CC(=O)Nc1cc(-n2cc(-c3ncn[nH]3)c(-c3cc(CN(C)C)ccc3Cl)n2)c(C)cn1.O=Cc1ccc(Cl)c(O[B]O)c1
InChI	InChI=1S/C26H30ClN7O3Si.C22H23ClN8O.C19H26IN7O2Si.C7H5BClO3/c1-17-12-28-24(30-18(2)36)11-23(17)34-13-21(25(31-34)20-10-19(14-35)6-7-22(20)27)26-29-15-33(32-26)16-37-8-9-38(3,4)5;1-13-9-24-20(27-14(2)32)8-19(13)31-11-17(22-25-12-26-28-22)21(29-31)16-7-15(10-30(3)4)5-6-18(16)23;1-13-9-21-17(23-14(2)28)8-16(13)27-10-15(18(20)24-27)19-22-11-26(25-19)12-29-6-7-30(3,4)5;9-6-2-1-5(4-10)3-7(6)12-8-11/h6-7,10-15H,8-9,16H2,1-5H3,(H,28,30,36);5-9,11-12H,10H2,1-4H3,(H,24,27,32)(H,25,26,28);8-11H,6-7,12H2,1-5H3,(H,21,23,28);1-4,11H
InChIKey	RRRDLGNCGCMROZ-UHFFFAOYSA-N
XLogP	13.71
TPSA	367.72 Å²
H-Bond Donors	5
H-Bond Acceptors	27
Rotatable Bonds	27
Heavy Atoms	112
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1725.88
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159829969?

The IUPAC name of CID 159829969 (CID 159829969) is not available.

What is the SMILES notation for CID 159829969?

The canonical SMILES for CID 159829969 is CC(=O)Nc1cc(-n2cc(-c3ncn(COCC[Si](C)(C)C)n3)c(-c3cc(C=O)ccc3Cl)n2)c(C)cn1.CC(=O)Nc1cc(-n2cc(-c3ncn(COCC[Si](C)(C)C)n3)c(I)n2)c(C)cn1.CC(=O)Nc1cc(-n2cc(-c3ncn[nH]3)c(-c3cc(CN(C)C)ccc3Cl)n2)c(C)cn1.O=Cc1ccc(Cl)c(O[B]O)c1.

What is the InChIKey of CID 159829969?

The InChIKey is RRRDLGNCGCMROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O3Si.C22H23ClN8O.C19H26IN7O2Si.C7H5BClO3/c1-17-12-28-24(30-18(2)36)11-23(17)34-13-21(25(31-34)20-10-19(14-35)6-7-22(20)27)26-29-15-33(32-26)16-37-8-9-38(3,4)5;1-13-9-24-20(27-14(2)32)8-19(13)31-11-17(22-25-12-26-28-22)21(29-31)16-7-15(10-30(3)4)5-6-18(16)23;1-13-9-21-17(23-14(2)28)8-16(13)27-10-15(18(20)24-27)19-22-11-26(25-19)12-29-6-7-30(3,4)5;9-6-2-1-5(4-10)3-7(6)12-8-11/h6-7,10-15H,8-9,16H2,1-5H3,(H,28,30,36);5-9,11-12H,10H2,1-4H3,(H,24,27,32)(H,25,26,28);8-11H,6-7,12H2,1-5H3,(H,21,23,28);1-4,11H.

What are the key properties of CID 159829969?

CID 159829969 has a molecular weight of 1725.88 g/mol, XLogP of 13.71, 27 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159829969 is sourced from PubChem (CID 159829969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).