CID 165039854

C97H185B4N9O31P10 — CID 165039854

IUPAC—
SMILES[B][C@@H]1O[C@H](/C=C/P(=O)(OC)OC)[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]1OCCCC.[B][C@@H]1O[C@H](/C=C/P(=O)(OC)OC)[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]1OCCCNC(C)=O.[B][C@H]1CCC(OP(OCCC)N(C(C)C)C(C)C)[C@@H](/C=C/P(=O)(OC)OC)O1.[B][C@H]1C[C@H](OP(OCCC)N(C(C)C)C(C)C)[C@@H](/C=C/P(=O)(OC)OC)O1.[C-]#[N+]CCOP(OC1CC(C)COC1/C=C/P(C)(C)=O)N(C(C)C)C(C)C
InChIInChI=1S/C22H40BN3O8P2.C21H39BN2O7P2.C19H36N2O4P2.C18H36BNO6P2.C17H34BNO6P2/c1-16(2)26(17(3)4)35(32-14-8-11-24)34-20-19(10-15-36(28,29-6)30-7)33-22(23)21(20)31-13-9-12-25-18(5)27;1-8-9-13-28-20-19(18(30-21(20)22)11-15-33(25,26-6)27-7)31-32(29-14-10-12-23)24(16(2)3)17(4)5;1-15(2)21(16(3)4)26(24-11-10-20-6)25-19-13-17(5)14-23-18(19)9-12-27(7,8)22;1-8-12-24-27(20(14(2)3)15(4)5)26-17-9-10-18(19)25-16(17)11-13-28(21,22-6)23-7;1-8-10-23-26(19(13(2)3)14(4)5)25-16-12-17(18)24-15(16)9-11-27(20,21-6)22-7/h10,15-17,19-22H,8-9,12-14H2,1-7H3,(H,25,27);11,15-21H,8-10,13-14H2,1-7H3;9,12,15-19H,10-11,13-14H2,1-5,7-8H3;11,13-18H,8-10,12H2,1-7H3;9,11,13-17H,8,10,12H2,1-7H3/b15-10+;15-11+;12-9+;13-11+;11-9+/t19-,20-,21-,22-,35?;18-,19-,20-,21-,32?;;16-,17?,18-,27?;15-,16+,17-,26?/m11.11/s1
InChIKeyJMJMPXFFEMHBPC-SFQIMTLSSA-N
MW2326.57 g/mol
LogP22.64
Rot. Bonds67

About CID 165039854

CID 165039854 (PubChem CID 165039854) has the molecular formula C97H185B4N9O31P10 and a molecular weight of 2326.57 g/mol.

Molecular Properties

Compound NameCID 165039854
PubChem CID165039854
Molecular FormulaC97H185B4N9O31P10
Molecular Weight2326.57 g/mol
Exact Mass2326.09
IUPAC Name—
SMILES[B][C@@H]1O[C@H](/C=C/P(=O)(OC)OC)[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]1OCCCC.[B][C@@H]1O[C@H](/C=C/P(=O)(OC)OC)[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]1OCCCNC(C)=O.[B][C@H]1CCC(OP(OCCC)N(C(C)C)C(C)C)[C@@H](/C=C/P(=O)(OC)OC)O1.[B][C@H]1C[C@H](OP(OCCC)N(C(C)C)C(C)C)[C@@H](/C=C/P(=O)(OC)OC)O1.[C-]#[N+]CCOP(OC1CC(C)COC1/C=C/P(C)(C)=O)N(C(C)C)C(C)C
InChIInChI=1S/C22H40BN3O8P2.C21H39BN2O7P2.C19H36N2O4P2.C18H36BNO6P2.C17H34BNO6P2/c1-16(2)26(17(3)4)35(32-14-8-11-24)34-20-19(10-15-36(28,29-6)30-7)33-22(23)21(20)31-13-9-12-25-18(5)27;1-8-9-13-28-20-19(18(30-21(20)22)11-15-33(25,26-6)27-7)31-32(29-14-10-12-23)24(16(2)3)17(4)5;1-15(2)21(16(3)4)26(24-11-10-20-6)25-19-13-17(5)14-23-18(19)9-12-27(7,8)22;1-8-12-24-27(20(14(2)3)15(4)5)26-17-9-10-18(19)25-16(17)11-13-28(21,22-6)23-7;1-8-10-23-26(19(13(2)3)14(4)5)25-16-12-17(18)24-15(16)9-11-27(20,21-6)22-7/h10,15-17,19-22H,8-9,12-14H2,1-7H3,(H,25,27);11,15-21H,8-10,13-14H2,1-7H3;9,12,15-19H,10-11,13-14H2,1-5,7-8H3;11,13-18H,8-10,12H2,1-7H3;9,11,13-17H,8,10,12H2,1-7H3/b15-10+;15-11+;12-9+;13-11+;11-9+/t19-,20-,21-,22-,35?;18-,19-,20-,21-,32?;;16-,17?,18-,27?;15-,16+,17-,26?/m11.11/s1
InChIKeyJMJMPXFFEMHBPC-SFQIMTLSSA-N
XLogP22.64
TPSA413.34 Ų
H-Bond Donors1
H-Bond Acceptors38
Rotatable Bonds67
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002326.57
LogP ≤ 522.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165039854?
The IUPAC name of CID 165039854 (CID 165039854) is not available.
What is the SMILES notation for CID 165039854?
The canonical SMILES for CID 165039854 is [B][C@@H]1O[C@H](/C=C/P(=O)(OC)OC)[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]1OCCCC.[B][C@@H]1O[C@H](/C=C/P(=O)(OC)OC)[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]1OCCCNC(C)=O.[B][C@H]1CCC(OP(OCCC)N(C(C)C)C(C)C)[C@@H](/C=C/P(=O)(OC)OC)O1.[B][C@H]1C[C@H](OP(OCCC)N(C(C)C)C(C)C)[C@@H](/C=C/P(=O)(OC)OC)O1.[C-]#[N+]CCOP(OC1CC(C)COC1/C=C/P(C)(C)=O)N(C(C)C)C(C)C.
What is the InChIKey of CID 165039854?
The InChIKey is JMJMPXFFEMHBPC-SFQIMTLSSA-N. The full InChI is InChI=1S/C22H40BN3O8P2.C21H39BN2O7P2.C19H36N2O4P2.C18H36BNO6P2.C17H34BNO6P2/c1-16(2)26(17(3)4)35(32-14-8-11-24)34-20-19(10-15-36(28,29-6)30-7)33-22(23)21(20)31-13-9-12-25-18(5)27;1-8-9-13-28-20-19(18(30-21(20)22)11-15-33(25,26-6)27-7)31-32(29-14-10-12-23)24(16(2)3)17(4)5;1-15(2)21(16(3)4)26(24-11-10-20-6)25-19-13-17(5)14-23-18(19)9-12-27(7,8)22;1-8-12-24-27(20(14(2)3)15(4)5)26-17-9-10-18(19)25-16(17)11-13-28(21,22-6)23-7;1-8-10-23-26(19(13(2)3)14(4)5)25-16-12-17(18)24-15(16)9-11-27(20,21-6)22-7/h10,15-17,19-22H,8-9,12-14H2,1-7H3,(H,25,27);11,15-21H,8-10,13-14H2,1-7H3;9,12,15-19H,10-11,13-14H2,1-5,7-8H3;11,13-18H,8-10,12H2,1-7H3;9,11,13-17H,8,10,12H2,1-7H3/b15-10+;15-11+;12-9+;13-11+;11-9+/t19-,20-,21-,22-,35?;18-,19-,20-,21-,32?;;16-,17?,18-,27?;15-,16+,17-,26?/m11.11/s1.
What are the key properties of CID 165039854?
CID 165039854 has a molecular weight of 2326.57 g/mol, XLogP of 22.64, 67 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165039854 is sourced from PubChem (CID 165039854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).