CID 165039924

C94H103BBr4IN16O19S4Sn — CID 165039924

IUPAC—

SMILESCOC(=O)CCCn1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)c(C)n1.COC(=O)CCCn1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)c(C)n1.COC(=O)CCCn1cc(B(O)O)c(C)n1.C[Sn](C)C.Cc1ccc(S(=O)(=O)n2cc(-c3cn(CCCC(=O)O)nc3C)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.O

InChIInChI=1S/2C23H23BrN4O4S.C22H21BrN4O4S.C14H10BrIN2O2S.C9H15BN2O4.3CH3.H2O.Sn/c2*1-15-6-8-18(9-7-15)33(30,31)28-14-21(19-11-17(24)12-25-23(19)28)20-13-27(26-16(20)2)10-4-5-22(29)32-3;1-14-5-7-17(8-6-14)32(30,31)27-13-20(18-10-16(23)11-24-22(18)27)19-12-26(25-15(19)2)9-3-4-21(28)29;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-7-8(10(14)15)6-12(11-7)5-3-4-9(13)16-2;;;;;/h2*6-9,11-14H,4-5,10H2,1-3H3;5-8,10-13H,3-4,9H2,1-2H3,(H,28,29);2-8H,1H3;6,14-15H,3-5H2,1-2H3;3*1H3;1H2;

InChIKeyKFLQBTAVMPWFKT-UHFFFAOYSA-N

MW2465.26 g/mol

LogP16.64

Rot. Bonds28

About CID 165039924

CID 165039924 (PubChem CID 165039924) has the molecular formula C94H103BBr4IN16O19S4Sn and a molecular weight of 2465.26 g/mol.

Molecular Properties

Compound Name	CID 165039924
PubChem CID	165039924
Molecular Formula	C94H103BBr4IN16O19S4Sn
Molecular Weight	2465.26 g/mol
Exact Mass	2461.14
IUPAC Name	—
SMILES	COC(=O)CCCn1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)c(C)n1.COC(=O)CCCn1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)c(C)n1.COC(=O)CCCn1cc(B(O)O)c(C)n1.C[Sn](C)C.Cc1ccc(S(=O)(=O)n2cc(-c3cn(CCCC(=O)O)nc3C)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.O
InChI	InChI=1S/2C23H23BrN4O4S.C22H21BrN4O4S.C14H10BrIN2O2S.C9H15BN2O4.3CH3.H2O.Sn/c21-15-6-8-18(9-7-15)33(30,31)28-14-21(19-11-17(24)12-25-23(19)28)20-13-27(26-16(20)2)10-4-5-22(29)32-3;1-14-5-7-17(8-6-14)32(30,31)27-13-20(18-10-16(23)11-24-22(18)27)19-12-26(25-15(19)2)9-3-4-21(28)29;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-7-8(10(14)15)6-12(11-7)5-3-4-9(13)16-2;;;;;/h26-9,11-14H,4-5,10H2,1-3H3;5-8,10-13H,3-4,9H2,1-2H3,(H,28,29);2-8H,1H3;6,14-15H,3-5H2,1-2H3;3*1H3;1H2;
InChIKey	KFLQBTAVMPWFKT-UHFFFAOYSA-N
XLogP	16.64
TPSA	467.28 Å²
H-Bond Donors	3
H-Bond Acceptors	33
Rotatable Bonds	28
Heavy Atoms	140
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2465.26
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 165039924?

The IUPAC name of CID 165039924 (CID 165039924) is not available.

What is the SMILES notation for CID 165039924?

The canonical SMILES for CID 165039924 is COC(=O)CCCn1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)c(C)n1.COC(=O)CCCn1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)c(C)n1.COC(=O)CCCn1cc(B(O)O)c(C)n1.C[Sn](C)C.Cc1ccc(S(=O)(=O)n2cc(-c3cn(CCCC(=O)O)nc3C)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.O.

What is the InChIKey of CID 165039924?

The InChIKey is KFLQBTAVMPWFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H23BrN4O4S.C22H21BrN4O4S.C14H10BrIN2O2S.C9H15BN2O4.3CH3.H2O.Sn/c2*1-15-6-8-18(9-7-15)33(30,31)28-14-21(19-11-17(24)12-25-23(19)28)20-13-27(26-16(20)2)10-4-5-22(29)32-3;1-14-5-7-17(8-6-14)32(30,31)27-13-20(18-10-16(23)11-24-22(18)27)19-12-26(25-15(19)2)9-3-4-21(28)29;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-7-8(10(14)15)6-12(11-7)5-3-4-9(13)16-2;;;;;/h2*6-9,11-14H,4-5,10H2,1-3H3;5-8,10-13H,3-4,9H2,1-2H3,(H,28,29);2-8H,1H3;6,14-15H,3-5H2,1-2H3;3*1H3;1H2;.

What are the key properties of CID 165039924?

CID 165039924 has a molecular weight of 2465.26 g/mol, XLogP of 16.64, 28 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165039924 is sourced from PubChem (CID 165039924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).