benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;bis(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

C110H74BBrCl8N8O4 — CID 157411831

IUPACbenzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;bis(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
SMILESC.Clc1ccc(-c2ccc3ccccc3c2-c2nc3ccccc3[nH]2)c(Cl)c1.Clc1ccc2c3ccc4ccccc4c3c3nc4ccccc4n3c2c1.Clc1ccc2c3ccc4ccccc4c3c3nc4ccccc4n3c2c1.Nc1ccccc1N.O=Cc1c(-c2ccc(Cl)cc2Cl)ccc2ccccc12.O=Cc1c(Br)ccc2ccccc12.OB(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H14Cl2N2.2C23H13ClN2.C17H10Cl2O.C11H7BrO.C6H5BCl2O2.C6H8N2.CH4/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;2*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;12-11-6-5-8-3-1-2-4-9(8)10(11)7-13;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);2*1-13H;1-10H;1-7H;1-3,10-11H;1-4H,7-8H2;1H4
InChIKeyBOJLFAFKNQGZME-UHFFFAOYSA-N
MW1946.19 g/mol
LogP31.76
Rot. Bonds6

About benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;bis(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

benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;bis(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 (PubChem CID 157411831) has the molecular formula C110H74BBrCl8N8O4 and a molecular weight of 1946.19 g/mol. Its IUPAC name is benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;bis(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.

Molecular Properties

Compound Namebenzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;bis(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
PubChem CID157411831
Molecular FormulaC110H74BBrCl8N8O4
Molecular Weight1946.19 g/mol
Exact Mass1940.26
IUPAC Namebenzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;bis(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
SMILESC.Clc1ccc(-c2ccc3ccccc3c2-c2nc3ccccc3[nH]2)c(Cl)c1.Clc1ccc2c3ccc4ccccc4c3c3nc4ccccc4n3c2c1.Clc1ccc2c3ccc4ccccc4c3c3nc4ccccc4n3c2c1.Nc1ccccc1N.O=Cc1c(-c2ccc(Cl)cc2Cl)ccc2ccccc12.O=Cc1c(Br)ccc2ccccc12.OB(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H14Cl2N2.2C23H13ClN2.C17H10Cl2O.C11H7BrO.C6H5BCl2O2.C6H8N2.CH4/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;2*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;12-11-6-5-8-3-1-2-4-9(8)10(11)7-13;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);2*1-13H;1-10H;1-7H;1-3,10-11H;1-4H,7-8H2;1H4
InChIKeyBOJLFAFKNQGZME-UHFFFAOYSA-N
XLogP31.76
TPSA189.92 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001946.19
LogP ≤ 531.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;bis(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;bis(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?
The IUPAC name of benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;bis(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 (CID 157411831) is benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;bis(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.
What is the SMILES notation for benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;bis(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?
The canonical SMILES for benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;bis(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 is C.Clc1ccc(-c2ccc3ccccc3c2-c2nc3ccccc3[nH]2)c(Cl)c1.Clc1ccc2c3ccc4ccccc4c3c3nc4ccccc4n3c2c1.Clc1ccc2c3ccc4ccccc4c3c3nc4ccccc4n3c2c1.Nc1ccccc1N.O=Cc1c(-c2ccc(Cl)cc2Cl)ccc2ccccc12.O=Cc1c(Br)ccc2ccccc12.OB(O)c1ccc(Cl)cc1Cl.
What is the InChIKey of benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;bis(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?
The InChIKey is BOJLFAFKNQGZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N2.2C23H13ClN2.C17H10Cl2O.C11H7BrO.C6H5BCl2O2.C6H8N2.CH4/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;2*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;12-11-6-5-8-3-1-2-4-9(8)10(11)7-13;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);2*1-13H;1-10H;1-7H;1-3,10-11H;1-4H,7-8H2;1H4.
What are the key properties of benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;bis(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?
benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;bis(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 has a molecular weight of 1946.19 g/mol, XLogP of 31.76, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;2-bromonaphthalene-1-carbaldehyde;bis(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 is sourced from PubChem (CID 157411831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).