CID 157096848

C90H103BBr4Cl2F6N13O16SSi — CID 157096848

IUPAC—

SMILESCC(C)(C)[Si](C)(C)OCCN.COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(Br)c(F)c23)CC1.COc1ccccc1C1CCNCC1.Cl.N.Nc1ccc(Br)c(F)c1C(=O)O.Nc1cccc(F)c1C(=O)O.O.O=C(Cl)C1CC1.O=C(O)c1c(F)cccc1[N+](=O)[O-].O=c1[nH]c(C2CC2)nc2ccc(Br)c(F)c12.O=c1oc(C2CC2)nc2ccc(Br)c(F)c12.[B]=NS

InChIInChI=1S/C23H23BrFN3O.C12H17NO.C11H8BrFN2O.C11H7BrFNO2.C8H21NOSi.C7H5BrFNO2.C7H4FNO4.C7H6FNO2.C4H5ClO.BHNS.ClH.H3N.H2O/c1-29-19-5-3-2-4-16(19)14-10-12-28(13-11-14)23-20-18(9-8-17(24)21(20)25)26-22(27-23)15-6-7-15;1-14-12-5-3-2-4-11(12)10-6-8-13-9-7-10;12-6-3-4-7-8(9(6)13)11(16)15-10(14-7)5-1-2-5;12-6-3-4-7-8(9(6)13)11(15)16-10(14-7)5-1-2-5;1-8(2,3)11(4,5)10-7-6-9;8-3-1-2-4(10)5(6(3)9)7(11)12;8-4-2-1-3-5(9(12)13)6(4)7(10)11;8-4-2-1-3-5(9)6(4)7(10)11;5-4(6)3-1-2-3;1-2-3;;;/h2-5,8-9,14-15H,6-7,10-13H2,1H3;2-5,10,13H,6-9H2,1H3;3-5H,1-2H2,(H,14,15,16);3-5H,1-2H2;6-7,9H2,1-5H3;1-2H,10H2,(H,11,12);1-3H,(H,10,11);1-3H,9H2,(H,10,11);3H,1-2H2;3H;1H;1H3;1H2

InChIKeyPJJOSODDILRTFO-UHFFFAOYSA-N

MW2198.36 g/mol

LogP21.11

Rot. Bonds16

About CID 157096848

CID 157096848 (PubChem CID 157096848) has the molecular formula C90H103BBr4Cl2F6N13O16SSi and a molecular weight of 2198.36 g/mol.

Molecular Properties

Compound Name	CID 157096848
PubChem CID	157096848
Molecular Formula	C90H103BBr4Cl2F6N13O16SSi
Molecular Weight	2198.36 g/mol
Exact Mass	2192.32
IUPAC Name	—
SMILES	CC(C)(C)[Si](C)(C)OCCN.COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(Br)c(F)c23)CC1.COc1ccccc1C1CCNCC1.Cl.N.Nc1ccc(Br)c(F)c1C(=O)O.Nc1cccc(F)c1C(=O)O.O.O=C(Cl)C1CC1.O=C(O)c1c(F)cccc1[N+](=O)[O-].O=c1[nH]c(C2CC2)nc2ccc(Br)c(F)c12.O=c1oc(C2CC2)nc2ccc(Br)c(F)c12.[B]=NS
InChI	InChI=1S/C23H23BrFN3O.C12H17NO.C11H8BrFN2O.C11H7BrFNO2.C8H21NOSi.C7H5BrFNO2.C7H4FNO4.C7H6FNO2.C4H5ClO.BHNS.ClH.H3N.H2O/c1-29-19-5-3-2-4-16(19)14-10-12-28(13-11-14)23-20-18(9-8-17(24)21(20)25)26-22(27-23)15-6-7-15;1-14-12-5-3-2-4-11(12)10-6-8-13-9-7-10;12-6-3-4-7-8(9(6)13)11(16)15-10(14-7)5-1-2-5;12-6-3-4-7-8(9(6)13)11(15)16-10(14-7)5-1-2-5;1-8(2,3)11(4,5)10-7-6-9;8-3-1-2-4(10)5(6(3)9)7(11)12;8-4-2-1-3-5(9(12)13)6(4)7(10)11;8-4-2-1-3-5(9)6(4)7(10)11;5-4(6)3-1-2-3;1-2-3;;;/h2-5,8-9,14-15H,6-7,10-13H2,1H3;2-5,10,13H,6-9H2,1H3;3-5H,1-2H2,(H,14,15,16);3-5H,1-2H2;6-7,9H2,1-5H3;1-2H,10H2,(H,11,12);1-3H,(H,10,11);1-3H,9H2,(H,10,11);3H,1-2H2;3H;1H;1H3;1H2
InChIKey	PJJOSODDILRTFO-UHFFFAOYSA-N
XLogP	21.11
TPSA	486.62 Å²
H-Bond Donors	10
H-Bond Acceptors	24
Rotatable Bonds	16
Heavy Atoms	134
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2198.36
LogP ≤ 5	21.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157096848?

The IUPAC name of CID 157096848 (CID 157096848) is not available.

What is the SMILES notation for CID 157096848?

The canonical SMILES for CID 157096848 is CC(C)(C)[Si](C)(C)OCCN.COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(Br)c(F)c23)CC1.COc1ccccc1C1CCNCC1.Cl.N.Nc1ccc(Br)c(F)c1C(=O)O.Nc1cccc(F)c1C(=O)O.O.O=C(Cl)C1CC1.O=C(O)c1c(F)cccc1[N+](=O)[O-].O=c1[nH]c(C2CC2)nc2ccc(Br)c(F)c12.O=c1oc(C2CC2)nc2ccc(Br)c(F)c12.[B]=NS.

What is the InChIKey of CID 157096848?

The InChIKey is PJJOSODDILRTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFN3O.C12H17NO.C11H8BrFN2O.C11H7BrFNO2.C8H21NOSi.C7H5BrFNO2.C7H4FNO4.C7H6FNO2.C4H5ClO.BHNS.ClH.H3N.H2O/c1-29-19-5-3-2-4-16(19)14-10-12-28(13-11-14)23-20-18(9-8-17(24)21(20)25)26-22(27-23)15-6-7-15;1-14-12-5-3-2-4-11(12)10-6-8-13-9-7-10;12-6-3-4-7-8(9(6)13)11(16)15-10(14-7)5-1-2-5;12-6-3-4-7-8(9(6)13)11(15)16-10(14-7)5-1-2-5;1-8(2,3)11(4,5)10-7-6-9;8-3-1-2-4(10)5(6(3)9)7(11)12;8-4-2-1-3-5(9(12)13)6(4)7(10)11;8-4-2-1-3-5(9)6(4)7(10)11;5-4(6)3-1-2-3;1-2-3;;;/h2-5,8-9,14-15H,6-7,10-13H2,1H3;2-5,10,13H,6-9H2,1H3;3-5H,1-2H2,(H,14,15,16);3-5H,1-2H2;6-7,9H2,1-5H3;1-2H,10H2,(H,11,12);1-3H,(H,10,11);1-3H,9H2,(H,10,11);3H,1-2H2;3H;1H;1H3;1H2.

What are the key properties of CID 157096848?

CID 157096848 has a molecular weight of 2198.36 g/mol, XLogP of 21.11, 16 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157096848 is sourced from PubChem (CID 157096848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).