CID 160624497

C65H84BBr2Cl3N5O4S5 — CID 160624497

IUPAC—
SMILESCCCCCCCCn1c(=O)c(-c2ccc(Br)s2)cc2c1cc(-c1ccc(Br)s1)c(=O)n2CCCCCCCC.CCCCCCCCn1c(=O)c(-c2cccs2)cc2c1cc(-c1cccs1)c(=O)n2CCCCCCCC.ClC(Cl)Cl.[B]=NS
InChIInChI=1S/C32H40Br2N2O2S2.C32H42N2O2S2.CHCl3.BHNS/c1-3-5-7-9-11-13-19-35-25-21-24(28-16-18-30(34)40-28)32(38)36(20-14-12-10-8-6-4-2)26(25)22-23(31(35)37)27-15-17-29(33)39-27;1-3-5-7-9-11-13-19-33-27-23-26(30-18-16-22-38-30)32(36)34(20-14-12-10-8-6-4-2)28(27)24-25(31(33)35)29-17-15-21-37-29;2-1(3)4;1-2-3/h15-18,21-22H,3-14,19-20H2,1-2H3;15-18,21-24H,3-14,19-20H2,1-2H3;1H;3H
InChIKeyLOTVDMWMFGPHKP-UHFFFAOYSA-N
MW1436.73 g/mol
LogP22.38
Rot. Bonds32

About CID 160624497

CID 160624497 (PubChem CID 160624497) has the molecular formula C65H84BBr2Cl3N5O4S5 and a molecular weight of 1436.73 g/mol.

Molecular Properties

Compound NameCID 160624497
PubChem CID160624497
Molecular FormulaC65H84BBr2Cl3N5O4S5
Molecular Weight1436.73 g/mol
Exact Mass1432.27
IUPAC Name—
SMILESCCCCCCCCn1c(=O)c(-c2ccc(Br)s2)cc2c1cc(-c1ccc(Br)s1)c(=O)n2CCCCCCCC.CCCCCCCCn1c(=O)c(-c2cccs2)cc2c1cc(-c1cccs1)c(=O)n2CCCCCCCC.ClC(Cl)Cl.[B]=NS
InChIInChI=1S/C32H40Br2N2O2S2.C32H42N2O2S2.CHCl3.BHNS/c1-3-5-7-9-11-13-19-35-25-21-24(28-16-18-30(34)40-28)32(38)36(20-14-12-10-8-6-4-2)26(25)22-23(31(35)37)27-15-17-29(33)39-27;1-3-5-7-9-11-13-19-33-27-23-26(30-18-16-22-38-30)32(36)34(20-14-12-10-8-6-4-2)28(27)24-25(31(33)35)29-17-15-21-37-29;2-1(3)4;1-2-3/h15-18,21-22H,3-14,19-20H2,1-2H3;15-18,21-24H,3-14,19-20H2,1-2H3;1H;3H
InChIKeyLOTVDMWMFGPHKP-UHFFFAOYSA-N
XLogP22.38
TPSA100.36 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001436.73
LogP ≤ 522.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160624497?
The IUPAC name of CID 160624497 (CID 160624497) is not available.
What is the SMILES notation for CID 160624497?
The canonical SMILES for CID 160624497 is CCCCCCCCn1c(=O)c(-c2ccc(Br)s2)cc2c1cc(-c1ccc(Br)s1)c(=O)n2CCCCCCCC.CCCCCCCCn1c(=O)c(-c2cccs2)cc2c1cc(-c1cccs1)c(=O)n2CCCCCCCC.ClC(Cl)Cl.[B]=NS.
What is the InChIKey of CID 160624497?
The InChIKey is LOTVDMWMFGPHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40Br2N2O2S2.C32H42N2O2S2.CHCl3.BHNS/c1-3-5-7-9-11-13-19-35-25-21-24(28-16-18-30(34)40-28)32(38)36(20-14-12-10-8-6-4-2)26(25)22-23(31(35)37)27-15-17-29(33)39-27;1-3-5-7-9-11-13-19-33-27-23-26(30-18-16-22-38-30)32(36)34(20-14-12-10-8-6-4-2)28(27)24-25(31(33)35)29-17-15-21-37-29;2-1(3)4;1-2-3/h15-18,21-22H,3-14,19-20H2,1-2H3;15-18,21-24H,3-14,19-20H2,1-2H3;1H;3H.
What are the key properties of CID 160624497?
CID 160624497 has a molecular weight of 1436.73 g/mol, XLogP of 22.38, 32 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160624497 is sourced from PubChem (CID 160624497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).