CID 159396737

C115H233BCl5IN9NaO5- — CID 159396737

IUPAC—
SMILESCCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(Cl)cc3)CC2)n1.CCc1ccc(C2CC2)c(C=O)n1.N[I-]CCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(Cl)cc3)CC2)n1.O=C(c1c(C2CC2)ccc2cncn12)C1CCC(c2ccc(Cl)cc2)CC1.OC(c1c(C2CC2)ccc2cncn12)C1CCC(c2ccc(Cl)cc2)CC1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[H-].[H]N=C1CCC(c2ccc(Cl)cc2)CC1.[H][2H].[Na+]
InChIInChI=1S/C23H27ClIN2O.C23H25ClN2O.C23H23ClN2O.C23H26ClNO.C12H14ClN.C11H13NO.B.Na.52H2.H/c24-19-9-7-16(8-10-19)15-1-5-18(6-2-15)23(28)22-21(17-3-4-17)12-11-20(27-22)13-14-25-26;2*24-19-9-7-16(8-10-19)15-1-5-18(6-2-15)23(27)22-21(17-3-4-17)12-11-20-13-25-14-26(20)22;1-2-20-13-14-21(17-5-6-17)22(25-20)23(26)18-7-3-15(4-8-18)16-9-11-19(24)12-10-16;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-2-9-5-6-10(8-3-4-8)11(7-13)12-9;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-12,15,17-18H,1-6,13-14,26H2;7-15,17-18,23,27H,1-6H2;7-15,17-18H,1-6H2;9-15,17-18H,2-8H2,1H3;1-2,5-6,10,14H,3-4,7-8H2;5-8H,2-4H2,1H3;;;52*1H;/q-1;;;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/b;;;;14-12-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;;;51*1+1D;1+1;
InChIKeyWXWNGGGNEBLHKR-KQSQBEMRSA-N
MW2263.79 g/mol
LogP36.38
Rot. Bonds24

About CID 159396737

CID 159396737 (PubChem CID 159396737) has the molecular formula C115H233BCl5IN9NaO5- and a molecular weight of 2263.79 g/mol.

Molecular Properties

Compound NameCID 159396737
PubChem CID159396737
Molecular FormulaC115H233BCl5IN9NaO5-
Molecular Weight2263.79 g/mol
Exact Mass2260.22
IUPAC Name—
SMILESCCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(Cl)cc3)CC2)n1.CCc1ccc(C2CC2)c(C=O)n1.N[I-]CCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(Cl)cc3)CC2)n1.O=C(c1c(C2CC2)ccc2cncn12)C1CCC(c2ccc(Cl)cc2)CC1.OC(c1c(C2CC2)ccc2cncn12)C1CCC(c2ccc(Cl)cc2)CC1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[H-].[H]N=C1CCC(c2ccc(Cl)cc2)CC1.[H][2H].[Na+]
InChIInChI=1S/C23H27ClIN2O.C23H25ClN2O.C23H23ClN2O.C23H26ClNO.C12H14ClN.C11H13NO.B.Na.52H2.H/c24-19-9-7-16(8-10-19)15-1-5-18(6-2-15)23(28)22-21(17-3-4-17)12-11-20(27-22)13-14-25-26;2*24-19-9-7-16(8-10-19)15-1-5-18(6-2-15)23(27)22-21(17-3-4-17)12-11-20-13-25-14-26(20)22;1-2-20-13-14-21(17-5-6-17)22(25-20)23(26)18-7-3-15(4-8-18)16-9-11-19(24)12-10-16;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-2-9-5-6-10(8-3-4-8)11(7-13)12-9;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-12,15,17-18H,1-6,13-14,26H2;7-15,17-18,23,27H,1-6H2;7-15,17-18H,1-6H2;9-15,17-18H,2-8H2,1H3;1-2,5-6,10,14H,3-4,7-8H2;5-8H,2-4H2,1H3;;;52*1H;/q-1;;;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/b;;;;14-12-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;;;51*1+1D;1+1;
InChIKeyWXWNGGGNEBLHKR-KQSQBEMRSA-N
XLogP36.38
TPSA211.65 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002263.79
LogP ≤ 536.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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Related Compounds

[6-(2-aminoiodanuidylethyl)-3-cyclopropyl-2-pyridinyl]-[4-(4-chlorophenyl)cyclohexyl]methanone
CID 153313601
[4-(4-chlorophenyl)cyclohexyl]-(3-cyclopropyl-6-ethyl-2-pyridinyl)methanone
CID 159396738
(R)-(6-cyclopropylimidazo[1,5-a]pyridin-5-yl)-[4-(4-methoxyphenyl)cyclohexyl]methanol
CID 134381765
[4-(4-bromophenyl)cyclohexyl]-(6-cyclopropylimidazo[1,5-a]pyridin-5-yl)methanol
CID 134381260
(R)-(6-cyclopropylimidazo[1,5-a]pyridin-5-yl)-(4-phenylcyclohexyl)methanol
CID 134381324
4-[4-(6-cyclopropylimidazo[1,5-a]pyridine-5-carbonyl)cyclohexyl]-N,N-dimethylbenzamide
CID 134381245
1-[4-[4-[(S)-(6-cyclopropylimidazo[1,5-a]pyridin-5-yl)-hydroxymethyl]cyclohexyl]phenyl]-3-methylurea
CID 155456102
4-[4-[(6-cyclopropylimidazo[1,5-a]pyridin-5-yl)-hydroxymethyl]cyclohexyl]benzonitrile
CID 134381052
[4-(3-chloro-4-methoxyphenyl)cyclohexyl]-(6-cyclopropylimidazo[1,5-a]pyridin-5-yl)methanol
CID 134381405
(6-cyclopropylimidazo[1,5-a]pyridin-5-yl)-[4-(3,5-difluorophenyl)cyclohexyl]methanone
CID 134381665
3-[4-[(6-cyclopropylimidazo[1,5-a]pyridin-5-yl)-hydroxymethyl]cyclohexyl]phenol
CID 134381831
(R)-(6-cyclopropylimidazo[1,5-a]pyridin-5-yl)-[4-(2-methylphenyl)cyclohexyl]methanol
CID 142308078

Frequently Asked Questions

What is the IUPAC name of CID 159396737?
The IUPAC name of CID 159396737 (CID 159396737) is not available.
What is the SMILES notation for CID 159396737?
The canonical SMILES for CID 159396737 is CCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(Cl)cc3)CC2)n1.CCc1ccc(C2CC2)c(C=O)n1.N[I-]CCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(Cl)cc3)CC2)n1.O=C(c1c(C2CC2)ccc2cncn12)C1CCC(c2ccc(Cl)cc2)CC1.OC(c1c(C2CC2)ccc2cncn12)C1CCC(c2ccc(Cl)cc2)CC1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[H-].[H]N=C1CCC(c2ccc(Cl)cc2)CC1.[H][2H].[Na+].
What is the InChIKey of CID 159396737?
The InChIKey is WXWNGGGNEBLHKR-KQSQBEMRSA-N. The full InChI is InChI=1S/C23H27ClIN2O.C23H25ClN2O.C23H23ClN2O.C23H26ClNO.C12H14ClN.C11H13NO.B.Na.52H2.H/c24-19-9-7-16(8-10-19)15-1-5-18(6-2-15)23(28)22-21(17-3-4-17)12-11-20(27-22)13-14-25-26;2*24-19-9-7-16(8-10-19)15-1-5-18(6-2-15)23(27)22-21(17-3-4-17)12-11-20-13-25-14-26(20)22;1-2-20-13-14-21(17-5-6-17)22(25-20)23(26)18-7-3-15(4-8-18)16-9-11-19(24)12-10-16;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-2-9-5-6-10(8-3-4-8)11(7-13)12-9;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-12,15,17-18H,1-6,13-14,26H2;7-15,17-18,23,27H,1-6H2;7-15,17-18H,1-6H2;9-15,17-18H,2-8H2,1H3;1-2,5-6,10,14H,3-4,7-8H2;5-8H,2-4H2,1H3;;;52*1H;/q-1;;;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/b;;;;14-12-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;;;51*1+1D;1+1;.
What are the key properties of CID 159396737?
CID 159396737 has a molecular weight of 2263.79 g/mol, XLogP of 36.38, 24 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159396737 is sourced from PubChem (CID 159396737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).