benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;bis(13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene);(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;oxo(diphenyl)phosphanium

C121H80BBrCl8N8O5P+ — CID 158659421

IUPACbenzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;bis(13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene);(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;oxo(diphenyl)phosphanium
SMILESClc1ccc(-c2c(-c3nc4ccccc4[nH]3)ccc3ccccc23)c(Cl)c1.Clc1ccc2c3c4ccccc4ccc3c3nc4ccccc4n3c2c1.Clc1ccc2c3c4ccccc4ccc3c3nc4ccccc4n3c2c1.Nc1ccccc1N.O=Cc1ccc2ccccc2c1-c1ccc(Cl)cc1Cl.O=Cc1ccc2ccccc2c1Br.O=[P+](c1ccccc1)c1ccccc1.OB(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H14Cl2N2.2C23H13ClN2.C17H10Cl2O.C12H10OP.C11H7BrO.C6H5BCl2O2.C6H8N2/c24-15-10-12-17(19(25)13-15)22-16-6-2-1-5-14(16)9-11-18(22)23-26-20-7-3-4-8-21(20)27-23;2*24-15-10-12-17-21(13-15)26-20-8-4-3-7-19(20)25-23(26)18-11-9-14-5-1-2-6-16(14)22(17)18;18-13-7-8-15(16(19)9-13)17-12(10-20)6-5-11-3-1-2-4-14(11)17;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;12-11-9(7-13)6-5-8-3-1-2-4-10(8)11;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;1-10H;1-7H;1-3,10-11H;1-4H,7-8H2/q;;;;+1;;;
InChIKeyCHMSEQMGYFFQEE-UHFFFAOYSA-N
MW2131.34 g/mol
LogP33.59
Rot. Bonds8

About benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;bis(13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene);(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;oxo(diphenyl)phosphanium

benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;bis(13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene);(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;oxo(diphenyl)phosphanium (PubChem CID 158659421) has the molecular formula C121H80BBrCl8N8O5P+ and a molecular weight of 2131.34 g/mol. Its IUPAC name is benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;bis(13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene);(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;oxo(diphenyl)phosphanium.

Molecular Properties

Compound Namebenzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;bis(13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene);(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;oxo(diphenyl)phosphanium
PubChem CID158659421
Molecular FormulaC121H80BBrCl8N8O5P+
Molecular Weight2131.34 g/mol
Exact Mass2125.28
IUPAC Namebenzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;bis(13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene);(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;oxo(diphenyl)phosphanium
SMILESClc1ccc(-c2c(-c3nc4ccccc4[nH]3)ccc3ccccc23)c(Cl)c1.Clc1ccc2c3c4ccccc4ccc3c3nc4ccccc4n3c2c1.Clc1ccc2c3c4ccccc4ccc3c3nc4ccccc4n3c2c1.Nc1ccccc1N.O=Cc1ccc2ccccc2c1-c1ccc(Cl)cc1Cl.O=Cc1ccc2ccccc2c1Br.O=[P+](c1ccccc1)c1ccccc1.OB(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H14Cl2N2.2C23H13ClN2.C17H10Cl2O.C12H10OP.C11H7BrO.C6H5BCl2O2.C6H8N2/c24-15-10-12-17(19(25)13-15)22-16-6-2-1-5-14(16)9-11-18(22)23-26-20-7-3-4-8-21(20)27-23;2*24-15-10-12-17-21(13-15)26-20-8-4-3-7-19(20)25-23(26)18-11-9-14-5-1-2-6-16(14)22(17)18;18-13-7-8-15(16(19)9-13)17-12(10-20)6-5-11-3-1-2-4-14(11)17;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;12-11-9(7-13)6-5-8-3-1-2-4-10(8)11;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;1-10H;1-7H;1-3,10-11H;1-4H,7-8H2/q;;;;+1;;;
InChIKeyCHMSEQMGYFFQEE-UHFFFAOYSA-N
XLogP33.59
TPSA206.99 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002131.34
LogP ≤ 533.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;bis(13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene);(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;oxo(diphenyl)phosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;bis(13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene);(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;oxo(diphenyl)phosphanium?
The IUPAC name of benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;bis(13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene);(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;oxo(diphenyl)phosphanium (CID 158659421) is benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;bis(13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene);(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;oxo(diphenyl)phosphanium.
What is the SMILES notation for benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;bis(13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene);(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;oxo(diphenyl)phosphanium?
The canonical SMILES for benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;bis(13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene);(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;oxo(diphenyl)phosphanium is Clc1ccc(-c2c(-c3nc4ccccc4[nH]3)ccc3ccccc23)c(Cl)c1.Clc1ccc2c3c4ccccc4ccc3c3nc4ccccc4n3c2c1.Clc1ccc2c3c4ccccc4ccc3c3nc4ccccc4n3c2c1.Nc1ccccc1N.O=Cc1ccc2ccccc2c1-c1ccc(Cl)cc1Cl.O=Cc1ccc2ccccc2c1Br.O=[P+](c1ccccc1)c1ccccc1.OB(O)c1ccc(Cl)cc1Cl.
What is the InChIKey of benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;bis(13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene);(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;oxo(diphenyl)phosphanium?
The InChIKey is CHMSEQMGYFFQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N2.2C23H13ClN2.C17H10Cl2O.C12H10OP.C11H7BrO.C6H5BCl2O2.C6H8N2/c24-15-10-12-17(19(25)13-15)22-16-6-2-1-5-14(16)9-11-18(22)23-26-20-7-3-4-8-21(20)27-23;2*24-15-10-12-17-21(13-15)26-20-8-4-3-7-19(20)25-23(26)18-11-9-14-5-1-2-6-16(14)22(17)18;18-13-7-8-15(16(19)9-13)17-12(10-20)6-5-11-3-1-2-4-14(11)17;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;12-11-9(7-13)6-5-8-3-1-2-4-10(8)11;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;1-10H;1-7H;1-3,10-11H;1-4H,7-8H2/q;;;;+1;;;.
What are the key properties of benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;bis(13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene);(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;oxo(diphenyl)phosphanium?
benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;bis(13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene);(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;oxo(diphenyl)phosphanium has a molecular weight of 2131.34 g/mol, XLogP of 33.59, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;1-bromonaphthalene-2-carbaldehyde;bis(13-chloro-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene);(2,4-dichlorophenyl)boronic acid;1-(2,4-dichlorophenyl)naphthalene-2-carbaldehyde;2-[1-(2,4-dichlorophenyl)naphthalen-2-yl]-1H-benzimidazole;oxo(diphenyl)phosphanium is sourced from PubChem (CID 158659421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).