CID 158773356

C79H95BBr2Cl6I5N18O12PSV — CID 158773356

IUPAC—

SMILESC.CC(C)O.CI.CI.I[V](I)I.N.Nc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(Br)c12.O.O=C(CCc1nccnc1Cl)[C@@H]1CCCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2c(Cl)nccn12.O=C(OCc1ccccc1)N1CCC[C@H]1c1ncc2c(Cl)nccn12.O=P(Cl)(Cl)Cl.[B]=NS

InChIInChI=1S/C19H20ClN3O3.C18H16BrClN4O2.C18H18BrN5O2.C18H17ClN4O2.C3H8O.2CH3I.CH4.BHNS.Cl3OP.3HI.H3N.H2O.V/c20-18-15(21-10-11-22-18)8-9-17(24)16-7-4-12-23(16)19(25)26-13-14-5-2-1-3-6-14;2*19-15-14-16(20)21-8-10-24(14)17(22-15)13-7-4-9-23(13)18(25)26-11-12-5-2-1-3-6-12;19-16-15-11-21-17(22(15)10-8-20-16)14-7-4-9-23(14)18(24)25-12-13-5-2-1-3-6-13;1-3(2)4;2*1-2;;1-2-3;1-5(2,3)4;;;;;;/h1-3,5-6,10-11,16H,4,7-9,12-13H2;1-3,5-6,8,10,13H,4,7,9,11H2;1-3,5-6,8,10,13H,4,7,9,11H2,(H2,20,21);1-3,5-6,8,10-11,14H,4,7,9,12H2;3-4H,1-2H3;2*1H3;1H4;3H;;3*1H;1H3;1H2;/q;;;;;;;;;;;;;;;+3/p-3/t16-;2*13-;14-;;;;;;;;;;;;/m0000............/s1

InChIKeyJKKSGZKIZUGEBA-IRORZIDISA-K

MW2620.59 g/mol

LogP23.57

Rot. Bonds15

About CID 158773356

CID 158773356 (PubChem CID 158773356) has the molecular formula C79H95BBr2Cl6I5N18O12PSV and a molecular weight of 2620.59 g/mol.

Molecular Properties

Compound Name	CID 158773356
PubChem CID	158773356
Molecular Formula	C79H95BBr2Cl6I5N18O12PSV
Molecular Weight	2620.59 g/mol
Exact Mass	2614.81
IUPAC Name	—
SMILES	C.CC(C)O.CI.CI.I[V](I)I.N.Nc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(Br)c12.O.O=C(CCc1nccnc1Cl)[C@@H]1CCCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2c(Cl)nccn12.O=C(OCc1ccccc1)N1CCC[C@H]1c1ncc2c(Cl)nccn12.O=P(Cl)(Cl)Cl.[B]=NS
InChI	InChI=1S/C19H20ClN3O3.C18H16BrClN4O2.C18H18BrN5O2.C18H17ClN4O2.C3H8O.2CH3I.CH4.BHNS.Cl3OP.3HI.H3N.H2O.V/c20-18-15(21-10-11-22-18)8-9-17(24)16-7-4-12-23(16)19(25)26-13-14-5-2-1-3-6-14;219-15-14-16(20)21-8-10-24(14)17(22-15)13-7-4-9-23(13)18(25)26-11-12-5-2-1-3-6-12;19-16-15-11-21-17(22(15)10-8-20-16)14-7-4-9-23(14)18(24)25-12-13-5-2-1-3-6-13;1-3(2)4;21-2;;1-2-3;1-5(2,3)4;;;;;;/h1-3,5-6,10-11,16H,4,7-9,12-13H2;1-3,5-6,8,10,13H,4,7,9,11H2;1-3,5-6,8,10,13H,4,7,9,11H2,(H2,20,21);1-3,5-6,8,10-11,14H,4,7,9,12H2;3-4H,1-2H3;21H3;1H4;3H;;31H;1H3;1H2;/q;;;;;;;;;;;;;;;+3/p-3/t16-;2*13-;14-;;;;;;;;;;;;/m0000............/s1
InChIKey	JKKSGZKIZUGEBA-IRORZIDISA-K
XLogP	23.57
TPSA	393.76 Å²
H-Bond Donors	4
H-Bond Acceptors	26
Rotatable Bonds	15
Heavy Atoms	126
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2620.59
LogP ≤ 5	23.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158773356?

The IUPAC name of CID 158773356 (CID 158773356) is not available.

What is the SMILES notation for CID 158773356?

The canonical SMILES for CID 158773356 is C.CC(C)O.CI.CI.I[V](I)I.N.Nc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(Br)c12.O.O=C(CCc1nccnc1Cl)[C@@H]1CCCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2c(Cl)nccn12.O=C(OCc1ccccc1)N1CCC[C@H]1c1ncc2c(Cl)nccn12.O=P(Cl)(Cl)Cl.[B]=NS.

What is the InChIKey of CID 158773356?

The InChIKey is JKKSGZKIZUGEBA-IRORZIDISA-K. The full InChI is InChI=1S/C19H20ClN3O3.C18H16BrClN4O2.C18H18BrN5O2.C18H17ClN4O2.C3H8O.2CH3I.CH4.BHNS.Cl3OP.3HI.H3N.H2O.V/c20-18-15(21-10-11-22-18)8-9-17(24)16-7-4-12-23(16)19(25)26-13-14-5-2-1-3-6-14;2*19-15-14-16(20)21-8-10-24(14)17(22-15)13-7-4-9-23(13)18(25)26-11-12-5-2-1-3-6-12;19-16-15-11-21-17(22(15)10-8-20-16)14-7-4-9-23(14)18(24)25-12-13-5-2-1-3-6-13;1-3(2)4;2*1-2;;1-2-3;1-5(2,3)4;;;;;;/h1-3,5-6,10-11,16H,4,7-9,12-13H2;1-3,5-6,8,10,13H,4,7,9,11H2;1-3,5-6,8,10,13H,4,7,9,11H2,(H2,20,21);1-3,5-6,8,10-11,14H,4,7,9,12H2;3-4H,1-2H3;2*1H3;1H4;3H;;3*1H;1H3;1H2;/q;;;;;;;;;;;;;;;+3/p-3/t16-;2*13-;14-;;;;;;;;;;;;/m0000............/s1.

What are the key properties of CID 158773356?

CID 158773356 has a molecular weight of 2620.59 g/mol, XLogP of 23.57, 15 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158773356 is sourced from PubChem (CID 158773356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).