CID 161262549

C80H69Br2Cl6N11O7 — CID 161262549

IUPAC—
SMILESC.C.CCOC(=O)Cc1c(C(=O)NCc2ccc(Br)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.N#CCc1c(C(=O)NCc2ccc(Br)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.N#Cc1ccc(CNC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC(=O)O)cc1.[2H][2H].[2H][2H]
InChIInChI=1S/C27H22BrCl2N3O3.C26H18Cl2N4O3.C25H17BrCl2N4O.2CH4.2H2/c1-2-36-24(34)15-21-25(27(35)31-16-17-7-11-19(28)12-8-17)32-33(23-6-4-3-5-22(23)30)26(21)18-9-13-20(29)14-10-18;27-19-11-9-18(10-12-19)25-20(13-23(33)34)24(31-32(25)22-4-2-1-3-21(22)28)26(35)30-15-17-7-5-16(14-29)6-8-17;26-18-9-5-16(6-10-18)15-30-25(33)23-20(13-14-29)24(17-7-11-19(27)12-8-17)32(31-23)22-4-2-1-3-21(22)28;;;;/h3-14H,2,15-16H2,1H3,(H,31,35);1-12H,13,15H2,(H,30,35)(H,33,34);1-12H,13,15H2,(H,30,33);2*1H4;2*1H/i;;;;;2*1+1D
InChIKeyVCTBTYLKCDPQIQ-TVHLTJTGSA-N
MW1673.05 g/mol
LogP20.29
Rot. Bonds21

About CID 161262549

CID 161262549 (PubChem CID 161262549) has the molecular formula C80H69Br2Cl6N11O7 and a molecular weight of 1673.05 g/mol.

Molecular Properties

Compound NameCID 161262549
PubChem CID161262549
Molecular FormulaC80H69Br2Cl6N11O7
Molecular Weight1673.05 g/mol
Exact Mass1667.21
IUPAC Name—
SMILESC.C.CCOC(=O)Cc1c(C(=O)NCc2ccc(Br)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.N#CCc1c(C(=O)NCc2ccc(Br)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.N#Cc1ccc(CNC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC(=O)O)cc1.[2H][2H].[2H][2H]
InChIInChI=1S/C27H22BrCl2N3O3.C26H18Cl2N4O3.C25H17BrCl2N4O.2CH4.2H2/c1-2-36-24(34)15-21-25(27(35)31-16-17-7-11-19(28)12-8-17)32-33(23-6-4-3-5-22(23)30)26(21)18-9-13-20(29)14-10-18;27-19-11-9-18(10-12-19)25-20(13-23(33)34)24(31-32(25)22-4-2-1-3-21(22)28)26(35)30-15-17-7-5-16(14-29)6-8-17;26-18-9-5-16(6-10-18)15-30-25(33)23-20(13-14-29)24(17-7-11-19(27)12-8-17)32(31-23)22-4-2-1-3-21(22)28;;;;/h3-14H,2,15-16H2,1H3,(H,31,35);1-12H,13,15H2,(H,30,35)(H,33,34);1-12H,13,15H2,(H,30,33);2*1H4;2*1H/i;;;;;2*1+1D
InChIKeyVCTBTYLKCDPQIQ-TVHLTJTGSA-N
XLogP20.29
TPSA251.94 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001673.05
LogP ≤ 520.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of CID 161262549?
The IUPAC name of CID 161262549 (CID 161262549) is not available.
What is the SMILES notation for CID 161262549?
The canonical SMILES for CID 161262549 is C.C.CCOC(=O)Cc1c(C(=O)NCc2ccc(Br)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.N#CCc1c(C(=O)NCc2ccc(Br)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.N#Cc1ccc(CNC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC(=O)O)cc1.[2H][2H].[2H][2H].
What is the InChIKey of CID 161262549?
The InChIKey is VCTBTYLKCDPQIQ-TVHLTJTGSA-N. The full InChI is InChI=1S/C27H22BrCl2N3O3.C26H18Cl2N4O3.C25H17BrCl2N4O.2CH4.2H2/c1-2-36-24(34)15-21-25(27(35)31-16-17-7-11-19(28)12-8-17)32-33(23-6-4-3-5-22(23)30)26(21)18-9-13-20(29)14-10-18;27-19-11-9-18(10-12-19)25-20(13-23(33)34)24(31-32(25)22-4-2-1-3-21(22)28)26(35)30-15-17-7-5-16(14-29)6-8-17;26-18-9-5-16(6-10-18)15-30-25(33)23-20(13-14-29)24(17-7-11-19(27)12-8-17)32(31-23)22-4-2-1-3-21(22)28;;;;/h3-14H,2,15-16H2,1H3,(H,31,35);1-12H,13,15H2,(H,30,35)(H,33,34);1-12H,13,15H2,(H,30,33);2*1H4;2*1H/i;;;;;2*1+1D.
What are the key properties of CID 161262549?
CID 161262549 has a molecular weight of 1673.05 g/mol, XLogP of 20.29, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161262549 is sourced from PubChem (CID 161262549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).