CID 158356201

C66H61B45BrN12O19 — CID 158356201

IUPAC—
SMILESC.C.C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O.COC(=O)c1ncccc1C(=O)C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O.COc1ccc2c(c1)C(=O)N(C[C@@]1(/C=C3/OC(=O)c4ncccc43)NC(=O)NC1=O)C2.O=C(O)c1ncccc1Br.[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/C22H20N4O7.C21H16N4O6.C15H13N3O4.C6H4BrNO2.2CH4.B45/c1-32-13-6-5-12-10-26(18(28)15(12)8-13)11-22(20(30)24-21(31)25-22)9-16(27)14-4-3-7-23-17(14)19(29)33-2;1-30-12-5-4-11-9-25(17(26)14(11)7-12)10-21(19(28)23-20(29)24-21)8-15-13-3-2-6-22-16(13)18(27)31-15;1-3-15(13(20)16-14(21)17-15)8-18-7-9-4-5-10(22-2)6-11(9)12(18)19;7-4-2-1-3-8-5(4)6(9)10;;;1-24-36(25(2)3)42(37(26(4)5)27(6)7)45(43(38(28(8)9)29(10)11)39(30(12)13)31(14)15)44(40(32(16)17)33(18)19)41(34(20)21)35(22)23/h3-8H,9-11H2,1-2H3,(H2,24,25,30,31);2-8H,9-10H2,1H3,(H2,23,24,28,29);1,4-6H,7-8H2,2H3,(H2,16,17,20,21);1-3H,(H,9,10);2*1H4;/b;15-8+;;;;;/t22-;21-;15-;;;;/m111..../s1
InChIKeyAXRDPICQRPMJSW-VKALSMEOSA-N
MW1892.72 g/mol
LogP-12.94
Rot. Bonds36

About CID 158356201

CID 158356201 (PubChem CID 158356201) has the molecular formula C66H61B45BrN12O19 and a molecular weight of 1892.72 g/mol.

Molecular Properties

Compound NameCID 158356201
PubChem CID158356201
Molecular FormulaC66H61B45BrN12O19
Molecular Weight1892.72 g/mol
Exact Mass1899.75
IUPAC Name—
SMILESC.C.C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O.COC(=O)c1ncccc1C(=O)C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O.COc1ccc2c(c1)C(=O)N(C[C@@]1(/C=C3/OC(=O)c4ncccc43)NC(=O)NC1=O)C2.O=C(O)c1ncccc1Br.[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/C22H20N4O7.C21H16N4O6.C15H13N3O4.C6H4BrNO2.2CH4.B45/c1-32-13-6-5-12-10-26(18(28)15(12)8-13)11-22(20(30)24-21(31)25-22)9-16(27)14-4-3-7-23-17(14)19(29)33-2;1-30-12-5-4-11-9-25(17(26)14(11)7-12)10-21(19(28)23-20(29)24-21)8-15-13-3-2-6-22-16(13)18(27)31-15;1-3-15(13(20)16-14(21)17-15)8-18-7-9-4-5-10(22-2)6-11(9)12(18)19;7-4-2-1-3-8-5(4)6(9)10;;;1-24-36(25(2)3)42(37(26(4)5)27(6)7)45(43(38(28(8)9)29(10)11)39(30(12)13)31(14)15)44(40(32(16)17)33(18)19)41(34(20)21)35(22)23/h3-8H,9-11H2,1-2H3,(H2,24,25,30,31);2-8H,9-10H2,1H3,(H2,23,24,28,29);1,4-6H,7-8H2,2H3,(H2,16,17,20,21);1-3H,(H,9,10);2*1H4;/b;15-8+;;;;;/t22-;21-;15-;;;;/m111..../s1
InChIKeyAXRDPICQRPMJSW-VKALSMEOSA-N
XLogP-12.94
TPSA408.86 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds36
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001892.72
LogP ≤ 5-12.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158356201?
The IUPAC name of CID 158356201 (CID 158356201) is not available.
What is the SMILES notation for CID 158356201?
The canonical SMILES for CID 158356201 is C.C.C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O.COC(=O)c1ncccc1C(=O)C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O.COc1ccc2c(c1)C(=O)N(C[C@@]1(/C=C3/OC(=O)c4ncccc43)NC(=O)NC1=O)C2.O=C(O)c1ncccc1Br.[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 158356201?
The InChIKey is AXRDPICQRPMJSW-VKALSMEOSA-N. The full InChI is InChI=1S/C22H20N4O7.C21H16N4O6.C15H13N3O4.C6H4BrNO2.2CH4.B45/c1-32-13-6-5-12-10-26(18(28)15(12)8-13)11-22(20(30)24-21(31)25-22)9-16(27)14-4-3-7-23-17(14)19(29)33-2;1-30-12-5-4-11-9-25(17(26)14(11)7-12)10-21(19(28)23-20(29)24-21)8-15-13-3-2-6-22-16(13)18(27)31-15;1-3-15(13(20)16-14(21)17-15)8-18-7-9-4-5-10(22-2)6-11(9)12(18)19;7-4-2-1-3-8-5(4)6(9)10;;;1-24-36(25(2)3)42(37(26(4)5)27(6)7)45(43(38(28(8)9)29(10)11)39(30(12)13)31(14)15)44(40(32(16)17)33(18)19)41(34(20)21)35(22)23/h3-8H,9-11H2,1-2H3,(H2,24,25,30,31);2-8H,9-10H2,1H3,(H2,23,24,28,29);1,4-6H,7-8H2,2H3,(H2,16,17,20,21);1-3H,(H,9,10);2*1H4;/b;15-8+;;;;;/t22-;21-;15-;;;;/m111..../s1.
What are the key properties of CID 158356201?
CID 158356201 has a molecular weight of 1892.72 g/mol, XLogP of -12.94, 36 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158356201 is sourced from PubChem (CID 158356201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).