CID 161445094

C101H192B2N8O24P10 — CID 161445094

IUPAC—
SMILESCC(C)N(C(C)C)P(OCCC#N)O[C@H]1[C@@H]2C[C@H](C)O[C@@]1(/C=C/P(C)(C)=O)CO2.CC(C)N(C(C)C)P(OCCC#N)O[C@H]1[C@H]2OC[C@]1(/C=C/P(C)(C)=O)OC[C@H]2C.CC[C@]1(/C=C/P(C)(C)=O)O[C@@H](C)[C@H](O)C[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C.[B][C@@H]1O[C@@](/C=C/P(C)(C)=O)(CC)CC(OP(OCCC)N(C(C)C)C(C)C)[C@H]1O.[B][C@@H]1O[C@@](/C=C/P(C)(C)=O)(CC)C[C@@H](P(OCCC)N(C(C)C)C(C)C)[C@H]1O
InChIInChI=1S/C21H40N2O5P2.C20H40BNO5P2.C20H40BNO4P2.2C20H36N2O5P2/c1-9-21(11-14-30(7,8)25)20(15-19(24)18(6)27-21)28-29(26-13-10-12-22)23(16(2)3)17(4)5;1-9-12-25-28(22(15(3)4)16(5)6)27-17-14-20(10-2,11-13-29(7,8)24)26-19(21)18(17)23;1-9-12-25-27(22(15(3)4)16(5)6)17-14-20(10-2,11-13-28(7,8)24)26-19(21)18(17)23;1-15(2)22(16(3)4)28(26-11-8-10-21)27-19-18-17(5)13-25-20(19,14-24-18)9-12-29(6,7)23;1-15(2)22(16(3)4)28(25-11-8-10-21)27-19-18-13-17(5)26-20(19,14-24-18)9-12-29(6,7)23/h11,14,16-20,24H,9-10,13,15H2,1-8H3;11,13,15-19,23H,9-10,12,14H2,1-8H3;11,13,15-19,23H,9-10,12,14H2,1-8H3;2*9,12,15-19H,8,11,13-14H2,1-7H3/b14-11+;2*13-11+;2*12-9+/t18-,19+,20-,21+,29?;17?,18-,19-,20-,28?;17-,18-,19-,20-,27?;17-,18+,19+,20+,28?;17-,18-,19-,20-,28?/m01110/s1
InChIKeyJYGHHRTWXKJZNY-NDUWZUHGSA-N
MW2234.04 g/mol
LogP23.90
Rot. Bonds52

About CID 161445094

CID 161445094 (PubChem CID 161445094) has the molecular formula C101H192B2N8O24P10 and a molecular weight of 2234.04 g/mol.

Molecular Properties

Compound NameCID 161445094
PubChem CID161445094
Molecular FormulaC101H192B2N8O24P10
Molecular Weight2234.04 g/mol
Exact Mass2233.16
IUPAC Name—
SMILESCC(C)N(C(C)C)P(OCCC#N)O[C@H]1[C@@H]2C[C@H](C)O[C@@]1(/C=C/P(C)(C)=O)CO2.CC(C)N(C(C)C)P(OCCC#N)O[C@H]1[C@H]2OC[C@]1(/C=C/P(C)(C)=O)OC[C@H]2C.CC[C@]1(/C=C/P(C)(C)=O)O[C@@H](C)[C@H](O)C[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C.[B][C@@H]1O[C@@](/C=C/P(C)(C)=O)(CC)CC(OP(OCCC)N(C(C)C)C(C)C)[C@H]1O.[B][C@@H]1O[C@@](/C=C/P(C)(C)=O)(CC)C[C@@H](P(OCCC)N(C(C)C)C(C)C)[C@H]1O
InChIInChI=1S/C21H40N2O5P2.C20H40BNO5P2.C20H40BNO4P2.2C20H36N2O5P2/c1-9-21(11-14-30(7,8)25)20(15-19(24)18(6)27-21)28-29(26-13-10-12-22)23(16(2)3)17(4)5;1-9-12-25-28(22(15(3)4)16(5)6)27-17-14-20(10-2,11-13-29(7,8)24)26-19(21)18(17)23;1-9-12-25-27(22(15(3)4)16(5)6)17-14-20(10-2,11-13-28(7,8)24)26-19(21)18(17)23;1-15(2)22(16(3)4)28(26-11-8-10-21)27-19-18-17(5)13-25-20(19,14-24-18)9-12-29(6,7)23;1-15(2)22(16(3)4)28(25-11-8-10-21)27-19-18-13-17(5)26-20(19,14-24-18)9-12-29(6,7)23/h11,14,16-20,24H,9-10,13,15H2,1-8H3;11,13,15-19,23H,9-10,12,14H2,1-8H3;11,13,15-19,23H,9-10,12,14H2,1-8H3;2*9,12,15-19H,8,11,13-14H2,1-7H3/b14-11+;2*13-11+;2*12-9+/t18-,19+,20-,21+,29?;17?,18-,19-,20-,28?;17-,18-,19-,20-,27?;17-,18+,19+,20+,28?;17-,18-,19-,20-,28?/m01110/s1
InChIKeyJYGHHRTWXKJZNY-NDUWZUHGSA-N
XLogP23.90
TPSA381.29 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds52
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002234.04
LogP ≤ 523.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 161445094?
The IUPAC name of CID 161445094 (CID 161445094) is not available.
What is the SMILES notation for CID 161445094?
The canonical SMILES for CID 161445094 is CC(C)N(C(C)C)P(OCCC#N)O[C@H]1[C@@H]2C[C@H](C)O[C@@]1(/C=C/P(C)(C)=O)CO2.CC(C)N(C(C)C)P(OCCC#N)O[C@H]1[C@H]2OC[C@]1(/C=C/P(C)(C)=O)OC[C@H]2C.CC[C@]1(/C=C/P(C)(C)=O)O[C@@H](C)[C@H](O)C[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C.[B][C@@H]1O[C@@](/C=C/P(C)(C)=O)(CC)CC(OP(OCCC)N(C(C)C)C(C)C)[C@H]1O.[B][C@@H]1O[C@@](/C=C/P(C)(C)=O)(CC)C[C@@H](P(OCCC)N(C(C)C)C(C)C)[C@H]1O.
What is the InChIKey of CID 161445094?
The InChIKey is JYGHHRTWXKJZNY-NDUWZUHGSA-N. The full InChI is InChI=1S/C21H40N2O5P2.C20H40BNO5P2.C20H40BNO4P2.2C20H36N2O5P2/c1-9-21(11-14-30(7,8)25)20(15-19(24)18(6)27-21)28-29(26-13-10-12-22)23(16(2)3)17(4)5;1-9-12-25-28(22(15(3)4)16(5)6)27-17-14-20(10-2,11-13-29(7,8)24)26-19(21)18(17)23;1-9-12-25-27(22(15(3)4)16(5)6)17-14-20(10-2,11-13-28(7,8)24)26-19(21)18(17)23;1-15(2)22(16(3)4)28(26-11-8-10-21)27-19-18-17(5)13-25-20(19,14-24-18)9-12-29(6,7)23;1-15(2)22(16(3)4)28(25-11-8-10-21)27-19-18-13-17(5)26-20(19,14-24-18)9-12-29(6,7)23/h11,14,16-20,24H,9-10,13,15H2,1-8H3;11,13,15-19,23H,9-10,12,14H2,1-8H3;11,13,15-19,23H,9-10,12,14H2,1-8H3;2*9,12,15-19H,8,11,13-14H2,1-7H3/b14-11+;2*13-11+;2*12-9+/t18-,19+,20-,21+,29?;17?,18-,19-,20-,28?;17-,18-,19-,20-,27?;17-,18+,19+,20+,28?;17-,18-,19-,20-,28?/m01110/s1.
What are the key properties of CID 161445094?
CID 161445094 has a molecular weight of 2234.04 g/mol, XLogP of 23.90, 52 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161445094 is sourced from PubChem (CID 161445094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).