CID 158246699

C73H74BBrKN17O8S8- — CID 158246699

IUPAC—

SMILESC.C.CCO[C-]=S.CS(=O)(=O)c1nc2ccc(Oc3ccccc3)nc2s1.CSc1nc2ccc(Oc3ccccc3)nc2s1.Cn1ccc(N)n1.Cn1ccc(Nc2nc3ccc(Oc4ccccc4)nc3s2)n1.Nc1ccc(Oc2ccccc2)nc1.Nc1ccc(Oc2ccccc2)nc1Br.[B]=NS.[K+].[SH-]

InChIInChI=1S/C16H13N5OS.C13H10N2O3S2.C13H10N2OS2.C11H9BrN2O.C11H10N2O.C4H7N3.C3H5OS.2CH4.BHNS.K.H2S/c1-21-10-9-13(20-21)18-16-17-12-7-8-14(19-15(12)23-16)22-11-5-3-2-4-6-11;1-20(16,17)13-14-10-7-8-11(15-12(10)19-13)18-9-5-3-2-4-6-9;1-17-13-14-10-7-8-11(15-12(10)18-13)16-9-5-3-2-4-6-9;12-11-9(13)6-7-10(14-11)15-8-4-2-1-3-5-8;12-9-6-7-11(13-8-9)14-10-4-2-1-3-5-10;1-7-3-2-4(5)6-7;1-2-4-3-5;;;1-2-3;;/h2-10H,1H3,(H,17,18,20);2-8H,1H3;2-8H,1H3;1-7H,13H2;1-8H,12H2;2-3H,1H3,(H2,5,6);2H2,1H3;2*1H4;3H;;1H2/q;;;;;;-1;;;;+1;/p-1

InChIKeyAMCKMGWXXORQEL-UHFFFAOYSA-M

MW1703.86 g/mol

LogP15.78

Rot. Bonds16

About CID 158246699

CID 158246699 (PubChem CID 158246699) has the molecular formula C73H74BBrKN17O8S8- and a molecular weight of 1703.86 g/mol.

Molecular Properties

Compound Name	CID 158246699
PubChem CID	158246699
Molecular Formula	C73H74BBrKN17O8S8-
Molecular Weight	1703.86 g/mol
Exact Mass	1701.26
IUPAC Name	—
SMILES	C.C.CCO[C-]=S.CS(=O)(=O)c1nc2ccc(Oc3ccccc3)nc2s1.CSc1nc2ccc(Oc3ccccc3)nc2s1.Cn1ccc(N)n1.Cn1ccc(Nc2nc3ccc(Oc4ccccc4)nc3s2)n1.Nc1ccc(Oc2ccccc2)nc1.Nc1ccc(Oc2ccccc2)nc1Br.[B]=NS.[K+].[SH-]
InChI	InChI=1S/C16H13N5OS.C13H10N2O3S2.C13H10N2OS2.C11H9BrN2O.C11H10N2O.C4H7N3.C3H5OS.2CH4.BHNS.K.H2S/c1-21-10-9-13(20-21)18-16-17-12-7-8-14(19-15(12)23-16)22-11-5-3-2-4-6-11;1-20(16,17)13-14-10-7-8-11(15-12(10)19-13)18-9-5-3-2-4-6-9;1-17-13-14-10-7-8-11(15-12(10)18-13)16-9-5-3-2-4-6-9;12-11-9(13)6-7-10(14-11)15-8-4-2-1-3-5-8;12-9-6-7-11(13-8-9)14-10-4-2-1-3-5-10;1-7-3-2-4(5)6-7;1-2-4-3-5;;;1-2-3;;/h2-10H,1H3,(H,17,18,20);2-8H,1H3;2-8H,1H3;1-7H,13H2;1-8H,12H2;2-3H,1H3,(H2,5,6);2H2,1H3;2*1H4;3H;;1H2/q;;;;;;-1;;;;+1;/p-1
InChIKey	AMCKMGWXXORQEL-UHFFFAOYSA-M
XLogP	15.78
TPSA	330.73 Å²
H-Bond Donors	5
H-Bond Acceptors	32
Rotatable Bonds	16
Heavy Atoms	109
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1703.86
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_OC_no_alk_A(8)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158246699?

The IUPAC name of CID 158246699 (CID 158246699) is not available.

What is the SMILES notation for CID 158246699?

The canonical SMILES for CID 158246699 is C.C.CCO[C-]=S.CS(=O)(=O)c1nc2ccc(Oc3ccccc3)nc2s1.CSc1nc2ccc(Oc3ccccc3)nc2s1.Cn1ccc(N)n1.Cn1ccc(Nc2nc3ccc(Oc4ccccc4)nc3s2)n1.Nc1ccc(Oc2ccccc2)nc1.Nc1ccc(Oc2ccccc2)nc1Br.[B]=NS.[K+].[SH-].

What is the InChIKey of CID 158246699?

The InChIKey is AMCKMGWXXORQEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13N5OS.C13H10N2O3S2.C13H10N2OS2.C11H9BrN2O.C11H10N2O.C4H7N3.C3H5OS.2CH4.BHNS.K.H2S/c1-21-10-9-13(20-21)18-16-17-12-7-8-14(19-15(12)23-16)22-11-5-3-2-4-6-11;1-20(16,17)13-14-10-7-8-11(15-12(10)19-13)18-9-5-3-2-4-6-9;1-17-13-14-10-7-8-11(15-12(10)18-13)16-9-5-3-2-4-6-9;12-11-9(13)6-7-10(14-11)15-8-4-2-1-3-5-8;12-9-6-7-11(13-8-9)14-10-4-2-1-3-5-10;1-7-3-2-4(5)6-7;1-2-4-3-5;;;1-2-3;;/h2-10H,1H3,(H,17,18,20);2-8H,1H3;2-8H,1H3;1-7H,13H2;1-8H,12H2;2-3H,1H3,(H2,5,6);2H2,1H3;2*1H4;3H;;1H2/q;;;;;;-1;;;;+1;/p-1.

What are the key properties of CID 158246699?

CID 158246699 has a molecular weight of 1703.86 g/mol, XLogP of 15.78, 16 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158246699 is sourced from PubChem (CID 158246699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).