lithium;benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;2-(2,4-dichlorophenyl)naphthalene-1-carbaldehyde;2-[2-(2,4-dichlorophenyl)naphthalen-1-yl]-1H-benzimidazole;methane;methyl-oxo-phenylphosphanium;2H-phenanthren-2-ide

C109H82BBrCl7LiN6O5P+ — CID 157411944

IUPAClithium;benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;2-(2,4-dichlorophenyl)naphthalene-1-carbaldehyde;2-[2-(2,4-dichlorophenyl)naphthalen-1-yl]-1H-benzimidazole;methane;methyl-oxo-phenylphosphanium;2H-phenanthren-2-ide
SMILESC.C.C[P+](=O)c1ccccc1.Clc1ccc(-c2ccc3ccccc3c2-c2nc3ccccc3[nH]2)c(Cl)c1.Clc1ccc2c3ccc4ccccc4c3c3nc4ccccc4n3c2c1.Nc1ccccc1N.O=Cc1c(-c2ccc(Cl)cc2Cl)ccc2ccccc12.O=Cc1c(Br)ccc2ccccc12.OB(O)c1ccc(Cl)cc1Cl.[Li+].[c-]1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C23H14Cl2N2.C23H13ClN2.C17H10Cl2O.C14H9.C11H7BrO.C7H8OP.C6H5BCl2O2.C6H8N2.2CH4.Li/c24-15-10-12-17(19(25)13-15)18-11-9-14-5-1-2-6-16(14)22(18)23-26-20-7-3-4-8-21(20)27-23;24-15-10-12-17-18-11-9-14-5-1-2-6-16(14)22(18)23-25-19-7-3-4-8-20(19)26(23)21(17)13-15;18-12-6-8-15(17(19)9-12)14-7-5-11-3-1-2-4-13(11)16(14)10-20;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;12-11-6-5-8-3-1-2-4-9(8)10(11)7-13;1-9(8)7-5-3-2-4-6-7;8-4-1-2-5(7(10)11)6(9)3-4;7-5-3-1-2-4-6(5)8;;;/h1-13H,(H,26,27);1-13H;1-10H;1,3-10H;1-7H;2-6H,1H3;1-3,10-11H;1-4H,7-8H2;2*1H4;/q;;;-1;;+1;;;;;+1
InChIKeyMYXCSCKVMCDJHO-UHFFFAOYSA-N
MW1932.69 g/mol
LogP28.36
Rot. Bonds7

About lithium;benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;2-(2,4-dichlorophenyl)naphthalene-1-carbaldehyde;2-[2-(2,4-dichlorophenyl)naphthalen-1-yl]-1H-benzimidazole;methane;methyl-oxo-phenylphosphanium;2H-phenanthren-2-ide

lithium;benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;2-(2,4-dichlorophenyl)naphthalene-1-carbaldehyde;2-[2-(2,4-dichlorophenyl)naphthalen-1-yl]-1H-benzimidazole;methane;methyl-oxo-phenylphosphanium;2H-phenanthren-2-ide (PubChem CID 157411944) has the molecular formula C109H82BBrCl7LiN6O5P+ and a molecular weight of 1932.69 g/mol. Its IUPAC name is lithium;benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;2-(2,4-dichlorophenyl)naphthalene-1-carbaldehyde;2-[2-(2,4-dichlorophenyl)naphthalen-1-yl]-1H-benzimidazole;methane;methyl-oxo-phenylphosphanium;2H-phenanthren-2-ide.

Molecular Properties

Compound Namelithium;benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;2-(2,4-dichlorophenyl)naphthalene-1-carbaldehyde;2-[2-(2,4-dichlorophenyl)naphthalen-1-yl]-1H-benzimidazole;methane;methyl-oxo-phenylphosphanium;2H-phenanthren-2-ide
PubChem CID157411944
Molecular FormulaC109H82BBrCl7LiN6O5P+
Molecular Weight1932.69 g/mol
Exact Mass1927.33
IUPAC Namelithium;benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;2-(2,4-dichlorophenyl)naphthalene-1-carbaldehyde;2-[2-(2,4-dichlorophenyl)naphthalen-1-yl]-1H-benzimidazole;methane;methyl-oxo-phenylphosphanium;2H-phenanthren-2-ide
SMILESC.C.C[P+](=O)c1ccccc1.Clc1ccc(-c2ccc3ccccc3c2-c2nc3ccccc3[nH]2)c(Cl)c1.Clc1ccc2c3ccc4ccccc4c3c3nc4ccccc4n3c2c1.Nc1ccccc1N.O=Cc1c(-c2ccc(Cl)cc2Cl)ccc2ccccc12.O=Cc1c(Br)ccc2ccccc12.OB(O)c1ccc(Cl)cc1Cl.[Li+].[c-]1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C23H14Cl2N2.C23H13ClN2.C17H10Cl2O.C14H9.C11H7BrO.C7H8OP.C6H5BCl2O2.C6H8N2.2CH4.Li/c24-15-10-12-17(19(25)13-15)18-11-9-14-5-1-2-6-16(14)22(18)23-26-20-7-3-4-8-21(20)27-23;24-15-10-12-17-18-11-9-14-5-1-2-6-16(14)22(18)23-25-19-7-3-4-8-20(19)26(23)21(17)13-15;18-12-6-8-15(17(19)9-12)14-7-5-11-3-1-2-4-13(11)16(14)10-20;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;12-11-6-5-8-3-1-2-4-9(8)10(11)7-13;1-9(8)7-5-3-2-4-6-7;8-4-1-2-5(7(10)11)6(9)3-4;7-5-3-1-2-4-6(5)8;;;/h1-13H,(H,26,27);1-13H;1-10H;1,3-10H;1-7H;2-6H,1H3;1-3,10-11H;1-4H,7-8H2;2*1H4;/q;;;-1;;+1;;;;;+1
InChIKeyMYXCSCKVMCDJHO-UHFFFAOYSA-N
XLogP28.36
TPSA189.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms131
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001932.69
LogP ≤ 528.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze lithium;benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;2-(2,4-dichlorophenyl)naphthalene-1-carbaldehyde;2-[2-(2,4-dichlorophenyl)naphthalen-1-yl]-1H-benzimidazole;methane;methyl-oxo-phenylphosphanium;2H-phenanthren-2-ide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;2-(2,4-dichlorophenyl)naphthalene-1-carbaldehyde;2-[2-(2,4-dichlorophenyl)naphthalen-1-yl]-1H-benzimidazole;methane;methyl-oxo-phenylphosphanium;2H-phenanthren-2-ide?
The IUPAC name of lithium;benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;2-(2,4-dichlorophenyl)naphthalene-1-carbaldehyde;2-[2-(2,4-dichlorophenyl)naphthalen-1-yl]-1H-benzimidazole;methane;methyl-oxo-phenylphosphanium;2H-phenanthren-2-ide (CID 157411944) is lithium;benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;2-(2,4-dichlorophenyl)naphthalene-1-carbaldehyde;2-[2-(2,4-dichlorophenyl)naphthalen-1-yl]-1H-benzimidazole;methane;methyl-oxo-phenylphosphanium;2H-phenanthren-2-ide.
What is the SMILES notation for lithium;benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;2-(2,4-dichlorophenyl)naphthalene-1-carbaldehyde;2-[2-(2,4-dichlorophenyl)naphthalen-1-yl]-1H-benzimidazole;methane;methyl-oxo-phenylphosphanium;2H-phenanthren-2-ide?
The canonical SMILES for lithium;benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;2-(2,4-dichlorophenyl)naphthalene-1-carbaldehyde;2-[2-(2,4-dichlorophenyl)naphthalen-1-yl]-1H-benzimidazole;methane;methyl-oxo-phenylphosphanium;2H-phenanthren-2-ide is C.C.C[P+](=O)c1ccccc1.Clc1ccc(-c2ccc3ccccc3c2-c2nc3ccccc3[nH]2)c(Cl)c1.Clc1ccc2c3ccc4ccccc4c3c3nc4ccccc4n3c2c1.Nc1ccccc1N.O=Cc1c(-c2ccc(Cl)cc2Cl)ccc2ccccc12.O=Cc1c(Br)ccc2ccccc12.OB(O)c1ccc(Cl)cc1Cl.[Li+].[c-]1ccc2c(c1)ccc1ccccc12.
What is the InChIKey of lithium;benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;2-(2,4-dichlorophenyl)naphthalene-1-carbaldehyde;2-[2-(2,4-dichlorophenyl)naphthalen-1-yl]-1H-benzimidazole;methane;methyl-oxo-phenylphosphanium;2H-phenanthren-2-ide?
The InChIKey is MYXCSCKVMCDJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N2.C23H13ClN2.C17H10Cl2O.C14H9.C11H7BrO.C7H8OP.C6H5BCl2O2.C6H8N2.2CH4.Li/c24-15-10-12-17(19(25)13-15)18-11-9-14-5-1-2-6-16(14)22(18)23-26-20-7-3-4-8-21(20)27-23;24-15-10-12-17-18-11-9-14-5-1-2-6-16(14)22(18)23-25-19-7-3-4-8-20(19)26(23)21(17)13-15;18-12-6-8-15(17(19)9-12)14-7-5-11-3-1-2-4-13(11)16(14)10-20;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;12-11-6-5-8-3-1-2-4-9(8)10(11)7-13;1-9(8)7-5-3-2-4-6-7;8-4-1-2-5(7(10)11)6(9)3-4;7-5-3-1-2-4-6(5)8;;;/h1-13H,(H,26,27);1-13H;1-10H;1,3-10H;1-7H;2-6H,1H3;1-3,10-11H;1-4H,7-8H2;2*1H4;/q;;;-1;;+1;;;;;+1.
What are the key properties of lithium;benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;2-(2,4-dichlorophenyl)naphthalene-1-carbaldehyde;2-[2-(2,4-dichlorophenyl)naphthalen-1-yl]-1H-benzimidazole;methane;methyl-oxo-phenylphosphanium;2H-phenanthren-2-ide?
lithium;benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;2-(2,4-dichlorophenyl)naphthalene-1-carbaldehyde;2-[2-(2,4-dichlorophenyl)naphthalen-1-yl]-1H-benzimidazole;methane;methyl-oxo-phenylphosphanium;2H-phenanthren-2-ide has a molecular weight of 1932.69 g/mol, XLogP of 28.36, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;(2,4-dichlorophenyl)boronic acid;2-(2,4-dichlorophenyl)naphthalene-1-carbaldehyde;2-[2-(2,4-dichlorophenyl)naphthalen-1-yl]-1H-benzimidazole;methane;methyl-oxo-phenylphosphanium;2H-phenanthren-2-ide is sourced from PubChem (CID 157411944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).