CID 162066334

C72H101B7ClN8O8S4 — CID 162066334

IUPAC—
SMILESCOC1(CN2CCCS2(=O)=O)CCN(CCc2c(-c3cc(C)cc(C)c3)[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc23)CC1.COC1(CN2CCCS2(=O)=O)CCNCC1.Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCCl)c1.[B][B]B([B])B([B])[B]
InChIInChI=1S/C36H50N4O4S2.C26H31ClN2OS.C10H20N2O3S.B7/c1-24-19-25(2)21-26(20-24)32-29(11-15-38-16-12-36(44-5,13-17-38)23-39-14-6-18-46(39,42)43)30-22-31(45-33(30)37-32)35(3,4)34(41)40-27-7-8-28(40)10-9-27;1-15-11-16(2)13-17(12-15)23-20(9-10-27)21-14-22(31-24(21)28-23)26(3,4)25(30)29-18-5-6-19(29)8-7-18;1-15-10(3-5-11-6-4-10)9-12-7-2-8-16(12,13)14;1-5-7(4)6(2)3/h19-22,27-28,37H,6-18,23H2,1-5H3;11-14,18-19,28H,5-10H2,1-4H3;11H,2-9H2,1H3;
InChIKeyOXPFOUIIJQYDAX-UHFFFAOYSA-N
MW1446.05 g/mol
LogP9.85
Rot. Bonds19

About CID 162066334

CID 162066334 (PubChem CID 162066334) has the molecular formula C72H101B7ClN8O8S4 and a molecular weight of 1446.05 g/mol.

Molecular Properties

Compound NameCID 162066334
PubChem CID162066334
Molecular FormulaC72H101B7ClN8O8S4
Molecular Weight1446.05 g/mol
Exact Mass1445.70
IUPAC Name—
SMILESCOC1(CN2CCCS2(=O)=O)CCN(CCc2c(-c3cc(C)cc(C)c3)[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc23)CC1.COC1(CN2CCCS2(=O)=O)CCNCC1.Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCCl)c1.[B][B]B([B])B([B])[B]
InChIInChI=1S/C36H50N4O4S2.C26H31ClN2OS.C10H20N2O3S.B7/c1-24-19-25(2)21-26(20-24)32-29(11-15-38-16-12-36(44-5,13-17-38)23-39-14-6-18-46(39,42)43)30-22-31(45-33(30)37-32)35(3,4)34(41)40-27-7-8-28(40)10-9-27;1-15-11-16(2)13-17(12-15)23-20(9-10-27)21-14-22(31-24(21)28-23)26(3,4)25(30)29-18-5-6-19(29)8-7-18;1-15-10(3-5-11-6-4-10)9-12-7-2-8-16(12,13)14;1-5-7(4)6(2)3/h19-22,27-28,37H,6-18,23H2,1-5H3;11-14,18-19,28H,5-10H2,1-4H3;11H,2-9H2,1H3;
InChIKeyOXPFOUIIJQYDAX-UHFFFAOYSA-N
XLogP9.85
TPSA180.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001446.05
LogP ≤ 59.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162066334?
The IUPAC name of CID 162066334 (CID 162066334) is not available.
What is the SMILES notation for CID 162066334?
The canonical SMILES for CID 162066334 is COC1(CN2CCCS2(=O)=O)CCN(CCc2c(-c3cc(C)cc(C)c3)[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc23)CC1.COC1(CN2CCCS2(=O)=O)CCNCC1.Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCCl)c1.[B][B]B([B])B([B])[B].
What is the InChIKey of CID 162066334?
The InChIKey is OXPFOUIIJQYDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O4S2.C26H31ClN2OS.C10H20N2O3S.B7/c1-24-19-25(2)21-26(20-24)32-29(11-15-38-16-12-36(44-5,13-17-38)23-39-14-6-18-46(39,42)43)30-22-31(45-33(30)37-32)35(3,4)34(41)40-27-7-8-28(40)10-9-27;1-15-11-16(2)13-17(12-15)23-20(9-10-27)21-14-22(31-24(21)28-23)26(3,4)25(30)29-18-5-6-19(29)8-7-18;1-15-10(3-5-11-6-4-10)9-12-7-2-8-16(12,13)14;1-5-7(4)6(2)3/h19-22,27-28,37H,6-18,23H2,1-5H3;11-14,18-19,28H,5-10H2,1-4H3;11H,2-9H2,1H3;.
What are the key properties of CID 162066334?
CID 162066334 has a molecular weight of 1446.05 g/mol, XLogP of 9.85, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162066334 is sourced from PubChem (CID 162066334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).