CID 157345735

C80H58BBrN8O2S2 — CID 157345735

IUPAC—
SMILESBrc1cc2c3cccc4c5ccccc5n(c2s1)c43.CC1(C)OB(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C.[2H][3H].c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c6cccc7c8ccccc8n(c5s4)c76)c3)n2)cc1
InChIInChI=1S/C37H22N4S.C27H26BN3O2.C16H8BrNS.H2/c1-3-11-23(12-4-1)34-38-35(24-13-5-2-6-14-24)40-36(39-34)26-16-9-15-25(21-26)32-22-30-29-19-10-18-28-27-17-7-8-20-31(27)41(33(28)29)37(30)42-32;1-26(2)27(3,4)33-28(32-26)22-17-11-16-21(18-22)25-30-23(19-12-7-5-8-13-19)29-24(31-25)20-14-9-6-10-15-20;17-14-8-12-11-6-3-5-10-9-4-1-2-7-13(9)18(15(10)11)16(12)19-14;/h1-22H;5-18H,1-4H3;1-8H;1H/i;;;1+2D
InChIKeyBGYFAFDAVPJLTL-FCLCAMIXSA-N
MW1321.26 g/mol
LogP20.83
Rot. Bonds8

About CID 157345735

CID 157345735 (PubChem CID 157345735) has the molecular formula C80H58BBrN8O2S2 and a molecular weight of 1321.26 g/mol.

Molecular Properties

Compound NameCID 157345735
PubChem CID157345735
Molecular FormulaC80H58BBrN8O2S2
Molecular Weight1321.26 g/mol
Exact Mass1319.35
IUPAC Name—
SMILESBrc1cc2c3cccc4c5ccccc5n(c2s1)c43.CC1(C)OB(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C.[2H][3H].c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c6cccc7c8ccccc8n(c5s4)c76)c3)n2)cc1
InChIInChI=1S/C37H22N4S.C27H26BN3O2.C16H8BrNS.H2/c1-3-11-23(12-4-1)34-38-35(24-13-5-2-6-14-24)40-36(39-34)26-16-9-15-25(21-26)32-22-30-29-19-10-18-28-27-17-7-8-20-31(27)41(33(28)29)37(30)42-32;1-26(2)27(3,4)33-28(32-26)22-17-11-16-21(18-22)25-30-23(19-12-7-5-8-13-19)29-24(31-25)20-14-9-6-10-15-20;17-14-8-12-11-6-3-5-10-9-4-1-2-7-13(9)18(15(10)11)16(12)19-14;/h1-22H;5-18H,1-4H3;1-8H;1H/i;;;1+2D
InChIKeyBGYFAFDAVPJLTL-FCLCAMIXSA-N
XLogP20.83
TPSA104.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001321.26
LogP ≤ 520.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157345735?
The IUPAC name of CID 157345735 (CID 157345735) is not available.
What is the SMILES notation for CID 157345735?
The canonical SMILES for CID 157345735 is Brc1cc2c3cccc4c5ccccc5n(c2s1)c43.CC1(C)OB(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C.[2H][3H].c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c6cccc7c8ccccc8n(c5s4)c76)c3)n2)cc1.
What is the InChIKey of CID 157345735?
The InChIKey is BGYFAFDAVPJLTL-FCLCAMIXSA-N. The full InChI is InChI=1S/C37H22N4S.C27H26BN3O2.C16H8BrNS.H2/c1-3-11-23(12-4-1)34-38-35(24-13-5-2-6-14-24)40-36(39-34)26-16-9-15-25(21-26)32-22-30-29-19-10-18-28-27-17-7-8-20-31(27)41(33(28)29)37(30)42-32;1-26(2)27(3,4)33-28(32-26)22-17-11-16-21(18-22)25-30-23(19-12-7-5-8-13-19)29-24(31-25)20-14-9-6-10-15-20;17-14-8-12-11-6-3-5-10-9-4-1-2-7-13(9)18(15(10)11)16(12)19-14;/h1-22H;5-18H,1-4H3;1-8H;1H/i;;;1+2D.
What are the key properties of CID 157345735?
CID 157345735 has a molecular weight of 1321.26 g/mol, XLogP of 20.83, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157345735 is sourced from PubChem (CID 157345735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).