CID 159144508

C58H71B89ClN16O12S4 — CID 159144508

IUPAC—

SMILESC.C.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)[C@@H]1CSCCN21.N#Cc1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CSCCN43)CC2)nc1.O=C(O)[C@@H]1CSCCN1.O=C1Nc2cc(CO)cnc2N2CCSC[C@@H]12.[B][B]B(B([B])[B])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]

InChIInChI=1S/C21H23N7OS.C12H13N3O3S.C11H13N3O2S.C7H5ClN2O4.C5H9NO2S.2CH4.B89/c22-10-15-1-2-19(23-11-15)27-5-3-26(4-6-27)13-16-9-17-20(24-12-16)28-7-8-30-14-18(28)21(29)25-17;1-18-12(17)7-4-8-10(13-5-7)15-2-3-19-6-9(15)11(16)14-8;15-5-7-3-8-10(12-4-7)14-1-2-17-6-9(14)11(16)13-8;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;7-5(8)4-3-9-2-1-6-4;;;1-46-69(47(2)3)80(68(44)45)86(81(70(48(4)5)49(6)7)71(50(8)9)51(10)11)89(87(82(72(52(12)13)53(14)15)73(54(16)17)55(18)19)83(74(56(20)21)57(22)23)75(58(24)25)59(26)27)88(84(76(60(28)29)61(30)31)77(62(32)33)63(34)35)85(78(64(36)37)65(38)39)79(66(40)41)67(42)43/h1-2,9,11-12,18H,3-8,13-14H2,(H,25,29);4-5,9H,2-3,6H2,1H3,(H,14,16);3-4,9,15H,1-2,5-6H2,(H,13,16);2-3H,1H3;4,6H,1-3H2,(H,7,8);2*1H4;/t18-;2*9-;;4-;;;/m000.0.../s1

InChIKeyUVXGKGWPUQGNCO-JIHJDGNOSA-N

MW2310.29 g/mol

LogP-28.68

Rot. Bonds51

About CID 159144508

CID 159144508 (PubChem CID 159144508) has the molecular formula C58H71B89ClN16O12S4 and a molecular weight of 2310.29 g/mol.

Molecular Properties

Compound Name	CID 159144508
PubChem CID	159144508
Molecular Formula	C58H71B89ClN16O12S4
Molecular Weight	2310.29 g/mol
Exact Mass	2326.23
IUPAC Name	—
SMILES	C.C.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)[C@@H]1CSCCN21.N#Cc1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CSCCN43)CC2)nc1.O=C(O)[C@@H]1CSCCN1.O=C1Nc2cc(CO)cnc2N2CCSC[C@@H]12.[B][B]B(B([B])[B])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChI	InChI=1S/C21H23N7OS.C12H13N3O3S.C11H13N3O2S.C7H5ClN2O4.C5H9NO2S.2CH4.B89/c22-10-15-1-2-19(23-11-15)27-5-3-26(4-6-27)13-16-9-17-20(24-12-16)28-7-8-30-14-18(28)21(29)25-17;1-18-12(17)7-4-8-10(13-5-7)15-2-3-19-6-9(15)11(16)14-8;15-5-7-3-8-10(12-4-7)14-1-2-17-6-9(14)11(16)13-8;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;7-5(8)4-3-9-2-1-6-4;;;1-46-69(47(2)3)80(68(44)45)86(81(70(48(4)5)49(6)7)71(50(8)9)51(10)11)89(87(82(72(52(12)13)53(14)15)73(54(16)17)55(18)19)83(74(56(20)21)57(22)23)75(58(24)25)59(26)27)88(84(76(60(28)29)61(30)31)77(62(32)33)63(34)35)85(78(64(36)37)65(38)39)79(66(40)41)67(42)43/h1-2,9,11-12,18H,3-8,13-14H2,(H,25,29);4-5,9H,2-3,6H2,1H3,(H,14,16);3-4,9,15H,1-2,5-6H2,(H,13,16);2-3H,1H3;4,6H,1-3H2,(H,7,8);21H4;/t18-;29-;;4-;;;/m000.0.../s1
InChIKey	UVXGKGWPUQGNCO-JIHJDGNOSA-N
XLogP	-28.68
TPSA	357.04 Å²
H-Bond Donors	6
H-Bond Acceptors	27
Rotatable Bonds	51
Heavy Atoms	180
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2310.29
LogP ≤ 5	-28.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', '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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159144508?

The IUPAC name of CID 159144508 (CID 159144508) is not available.

What is the SMILES notation for CID 159144508?

The canonical SMILES for CID 159144508 is C.C.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)[C@@H]1CSCCN21.N#Cc1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CSCCN43)CC2)nc1.O=C(O)[C@@H]1CSCCN1.O=C1Nc2cc(CO)cnc2N2CCSC[C@@H]12.[B][B]B(B([B])[B])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].

What is the InChIKey of CID 159144508?

The InChIKey is UVXGKGWPUQGNCO-JIHJDGNOSA-N. The full InChI is InChI=1S/C21H23N7OS.C12H13N3O3S.C11H13N3O2S.C7H5ClN2O4.C5H9NO2S.2CH4.B89/c22-10-15-1-2-19(23-11-15)27-5-3-26(4-6-27)13-16-9-17-20(24-12-16)28-7-8-30-14-18(28)21(29)25-17;1-18-12(17)7-4-8-10(13-5-7)15-2-3-19-6-9(15)11(16)14-8;15-5-7-3-8-10(12-4-7)14-1-2-17-6-9(14)11(16)13-8;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;7-5(8)4-3-9-2-1-6-4;;;1-46-69(47(2)3)80(68(44)45)86(81(70(48(4)5)49(6)7)71(50(8)9)51(10)11)89(87(82(72(52(12)13)53(14)15)73(54(16)17)55(18)19)83(74(56(20)21)57(22)23)75(58(24)25)59(26)27)88(84(76(60(28)29)61(30)31)77(62(32)33)63(34)35)85(78(64(36)37)65(38)39)79(66(40)41)67(42)43/h1-2,9,11-12,18H,3-8,13-14H2,(H,25,29);4-5,9H,2-3,6H2,1H3,(H,14,16);3-4,9,15H,1-2,5-6H2,(H,13,16);2-3H,1H3;4,6H,1-3H2,(H,7,8);2*1H4;/t18-;2*9-;;4-;;;/m000.0.../s1.

What are the key properties of CID 159144508?

CID 159144508 has a molecular weight of 2310.29 g/mol, XLogP of -28.68, 51 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159144508 is sourced from PubChem (CID 159144508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).