CID 157085752

C80H116B3Br3N33O12 — CID 157085752

IUPAC—
SMILESBrCc1cn[nH]c1.CC(C)(C)OC(=O)n1cc([B]OC(C)(C)C(C)(C)O)cn1.CNc1cc(B2OCC(C)(C)CO2)c2nnn(C)c2n1.CNc1cc(Br)c2nnn(C)c2n1.CNc1cc(C(=O)OC)c2nnn(C)c2n1.CNc1cc(CBr)c2nnn(C)c2n1.CNc1cc(Cc2cn[nH]c2)c2nnn(C)c2n1.[H]/N=C/C(=C\NC(=O)OC(C)(C)C)CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H27BN2O4.C14H24BN2O4.C12H18BN5O2.C11H13N7.C9H11N5O2.C8H10BrN5.C7H8BrN5.C4H5BrN2/c1-13(2,3)20-12(19)18-10-11(9-17)8-16-21-14(4,5)15(6,7)22-16;1-12(2,3)20-11(18)17-9-10(8-16-17)15-21-14(6,7)13(4,5)19;1-12(2)6-19-13(20-7-12)8-5-9(14-3)15-11-10(8)16-17-18(11)4;1-12-9-4-8(3-7-5-13-14-6-7)10-11(15-9)18(2)17-16-10;1-10-6-4-5(9(15)16-3)7-8(11-6)14(2)13-12-7;1-10-6-3-5(4-9)7-8(11-6)14(2)13-12-7;1-9-5-3-4(8)6-7(10-5)13(2)12-11-6;5-1-4-2-6-7-3-4/h9-10,17H,8H2,1-7H3,(H,18,19);8-9,19H,1-7H3;5H,6-7H2,1-4H3,(H,14,15);4-6H,3H2,1-2H3,(H,12,15)(H,13,14);4H,1-3H3,(H,10,11);3H,4H2,1-2H3,(H,10,11);3H,1-2H3,(H,9,10);2-3H,1H2,(H,6,7)/b11-10-,17-9+;;;;;;;
InChIKeyNSPVRAYEZGQTDQ-YDEJJXKVSA-N
MW2004.17 g/mol
LogP9.47
Rot. Bonds19

About CID 157085752

CID 157085752 (PubChem CID 157085752) has the molecular formula C80H116B3Br3N33O12 and a molecular weight of 2004.17 g/mol.

Molecular Properties

Compound NameCID 157085752
PubChem CID157085752
Molecular FormulaC80H116B3Br3N33O12
Molecular Weight2004.17 g/mol
Exact Mass2000.73
IUPAC Name—
SMILESBrCc1cn[nH]c1.CC(C)(C)OC(=O)n1cc([B]OC(C)(C)C(C)(C)O)cn1.CNc1cc(B2OCC(C)(C)CO2)c2nnn(C)c2n1.CNc1cc(Br)c2nnn(C)c2n1.CNc1cc(C(=O)OC)c2nnn(C)c2n1.CNc1cc(CBr)c2nnn(C)c2n1.CNc1cc(Cc2cn[nH]c2)c2nnn(C)c2n1.[H]/N=C/C(=C\NC(=O)OC(C)(C)C)CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H27BN2O4.C14H24BN2O4.C12H18BN5O2.C11H13N7.C9H11N5O2.C8H10BrN5.C7H8BrN5.C4H5BrN2/c1-13(2,3)20-12(19)18-10-11(9-17)8-16-21-14(4,5)15(6,7)22-16;1-12(2,3)20-11(18)17-9-10(8-16-17)15-21-14(6,7)13(4,5)19;1-12(2)6-19-13(20-7-12)8-5-9(14-3)15-11-10(8)16-17-18(11)4;1-12-9-4-8(3-7-5-13-14-6-7)10-11(15-9)18(2)17-16-10;1-10-6-4-5(9(15)16-3)7-8(11-6)14(2)13-12-7;1-10-6-3-5(4-9)7-8(11-6)14(2)13-12-7;1-9-5-3-4(8)6-7(10-5)13(2)12-11-6;5-1-4-2-6-7-3-4/h9-10,17H,8H2,1-7H3,(H,18,19);8-9,19H,1-7H3;5H,6-7H2,1-4H3,(H,14,15);4-6H,3H2,1-2H3,(H,12,15)(H,13,14);4H,1-3H3,(H,10,11);3H,4H2,1-2H3,(H,10,11);3H,1-2H3,(H,9,10);2-3H,1H2,(H,6,7)/b11-10-,17-9+;;;;;;;
InChIKeyNSPVRAYEZGQTDQ-YDEJJXKVSA-N
XLogP9.47
TPSA534.49 Ų
H-Bond Donors10
H-Bond Acceptors42
Rotatable Bonds19
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002004.17
LogP ≤ 59.47
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157085752?
The IUPAC name of CID 157085752 (CID 157085752) is not available.
What is the SMILES notation for CID 157085752?
The canonical SMILES for CID 157085752 is BrCc1cn[nH]c1.CC(C)(C)OC(=O)n1cc([B]OC(C)(C)C(C)(C)O)cn1.CNc1cc(B2OCC(C)(C)CO2)c2nnn(C)c2n1.CNc1cc(Br)c2nnn(C)c2n1.CNc1cc(C(=O)OC)c2nnn(C)c2n1.CNc1cc(CBr)c2nnn(C)c2n1.CNc1cc(Cc2cn[nH]c2)c2nnn(C)c2n1.[H]/N=C/C(=C\NC(=O)OC(C)(C)C)CB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of CID 157085752?
The InChIKey is NSPVRAYEZGQTDQ-YDEJJXKVSA-N. The full InChI is InChI=1S/C15H27BN2O4.C14H24BN2O4.C12H18BN5O2.C11H13N7.C9H11N5O2.C8H10BrN5.C7H8BrN5.C4H5BrN2/c1-13(2,3)20-12(19)18-10-11(9-17)8-16-21-14(4,5)15(6,7)22-16;1-12(2,3)20-11(18)17-9-10(8-16-17)15-21-14(6,7)13(4,5)19;1-12(2)6-19-13(20-7-12)8-5-9(14-3)15-11-10(8)16-17-18(11)4;1-12-9-4-8(3-7-5-13-14-6-7)10-11(15-9)18(2)17-16-10;1-10-6-4-5(9(15)16-3)7-8(11-6)14(2)13-12-7;1-10-6-3-5(4-9)7-8(11-6)14(2)13-12-7;1-9-5-3-4(8)6-7(10-5)13(2)12-11-6;5-1-4-2-6-7-3-4/h9-10,17H,8H2,1-7H3,(H,18,19);8-9,19H,1-7H3;5H,6-7H2,1-4H3,(H,14,15);4-6H,3H2,1-2H3,(H,12,15)(H,13,14);4H,1-3H3,(H,10,11);3H,4H2,1-2H3,(H,10,11);3H,1-2H3,(H,9,10);2-3H,1H2,(H,6,7)/b11-10-,17-9+;;;;;;;.
What are the key properties of CID 157085752?
CID 157085752 has a molecular weight of 2004.17 g/mol, XLogP of 9.47, 19 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157085752 is sourced from PubChem (CID 157085752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).