benzene-1,2-diamine;2-bromo-3-chloronaphthalene;4-chloro-2-(3-chloronaphthalen-2-yl)benzaldehyde;2-[4-chloro-2-(3-chloronaphthalen-2-yl)phenyl]-1H-benzimidazole;14-chloro-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene;(5-chloro-2-formylphenyl)boronic acid;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene

C115H82B2BrCl7N8O6 — CID 158985088

IUPACbenzene-1,2-diamine;2-bromo-3-chloronaphthalene;4-chloro-2-(3-chloronaphthalen-2-yl)benzaldehyde;2-[4-chloro-2-(3-chloronaphthalen-2-yl)phenyl]-1H-benzimidazole;14-chloro-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene;(5-chloro-2-formylphenyl)boronic acid;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene
SMILESCC1(C)OB(c2ccc3c(c2)c2cc4ccccc4cc2n2c4ccccc4nc32)OC1(C)C.Clc1cc2ccccc2cc1Br.Clc1ccc(-c2nc3ccccc3[nH]2)c(-c2cc3ccccc3cc2Cl)c1.Clc1ccc2c(c1)c1cc3ccccc3cc1n1c3ccccc3nc21.Nc1ccccc1N.O=Cc1ccc(Cl)cc1-c1cc2ccccc2cc1Cl.O=Cc1ccc(Cl)cc1B(O)O
InChIInChI=1S/C29H25BN2O2.C23H14Cl2N2.C23H13ClN2.C17H10Cl2O.C10H6BrCl.C7H6BClO3.C6H8N2/c1-28(2)29(3,4)34-30(33-28)20-13-14-21-22(17-20)23-15-18-9-5-6-10-19(18)16-26(23)32-25-12-8-7-11-24(25)31-27(21)32;24-16-9-10-17(23-26-21-7-3-4-8-22(21)27-23)18(13-16)19-11-14-5-1-2-6-15(14)12-20(19)25;24-16-9-10-17-18(13-16)19-11-14-5-1-2-6-15(14)12-22(19)26-21-8-4-3-7-20(21)25-23(17)26;18-14-6-5-13(10-20)15(9-14)16-7-11-3-1-2-4-12(11)8-17(16)19;11-9-5-7-3-1-2-4-8(7)6-10(9)12;9-6-2-1-5(4-10)7(3-6)8(11)12;7-5-3-1-2-4-6(5)8/h5-17H,1-4H3;1-13H,(H,26,27);1-13H;1-10H;1-6H;1-4,11-12H;1-4H,7-8H2
InChIKeyJPLZJDNRQPWZOY-UHFFFAOYSA-N
MW2021.67 g/mol
LogP30.77
Rot. Bonds7

About benzene-1,2-diamine;2-bromo-3-chloronaphthalene;4-chloro-2-(3-chloronaphthalen-2-yl)benzaldehyde;2-[4-chloro-2-(3-chloronaphthalen-2-yl)phenyl]-1H-benzimidazole;14-chloro-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene;(5-chloro-2-formylphenyl)boronic acid;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene

benzene-1,2-diamine;2-bromo-3-chloronaphthalene;4-chloro-2-(3-chloronaphthalen-2-yl)benzaldehyde;2-[4-chloro-2-(3-chloronaphthalen-2-yl)phenyl]-1H-benzimidazole;14-chloro-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene;(5-chloro-2-formylphenyl)boronic acid;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene (PubChem CID 158985088) has the molecular formula C115H82B2BrCl7N8O6 and a molecular weight of 2021.67 g/mol. Its IUPAC name is benzene-1,2-diamine;2-bromo-3-chloronaphthalene;4-chloro-2-(3-chloronaphthalen-2-yl)benzaldehyde;2-[4-chloro-2-(3-chloronaphthalen-2-yl)phenyl]-1H-benzimidazole;14-chloro-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene;(5-chloro-2-formylphenyl)boronic acid;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene.

Molecular Properties

Compound Namebenzene-1,2-diamine;2-bromo-3-chloronaphthalene;4-chloro-2-(3-chloronaphthalen-2-yl)benzaldehyde;2-[4-chloro-2-(3-chloronaphthalen-2-yl)phenyl]-1H-benzimidazole;14-chloro-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene;(5-chloro-2-formylphenyl)boronic acid;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene
PubChem CID158985088
Molecular FormulaC115H82B2BrCl7N8O6
Molecular Weight2021.67 g/mol
Exact Mass2016.35
IUPAC Namebenzene-1,2-diamine;2-bromo-3-chloronaphthalene;4-chloro-2-(3-chloronaphthalen-2-yl)benzaldehyde;2-[4-chloro-2-(3-chloronaphthalen-2-yl)phenyl]-1H-benzimidazole;14-chloro-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene;(5-chloro-2-formylphenyl)boronic acid;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene
SMILESCC1(C)OB(c2ccc3c(c2)c2cc4ccccc4cc2n2c4ccccc4nc32)OC1(C)C.Clc1cc2ccccc2cc1Br.Clc1ccc(-c2nc3ccccc3[nH]2)c(-c2cc3ccccc3cc2Cl)c1.Clc1ccc2c(c1)c1cc3ccccc3cc1n1c3ccccc3nc21.Nc1ccccc1N.O=Cc1ccc(Cl)cc1-c1cc2ccccc2cc1Cl.O=Cc1ccc(Cl)cc1B(O)O
InChIInChI=1S/C29H25BN2O2.C23H14Cl2N2.C23H13ClN2.C17H10Cl2O.C10H6BrCl.C7H6BClO3.C6H8N2/c1-28(2)29(3,4)34-30(33-28)20-13-14-21-22(17-20)23-15-18-9-5-6-10-19(18)16-26(23)32-25-12-8-7-11-24(25)31-27(21)32;24-16-9-10-17(23-26-21-7-3-4-8-22(21)27-23)18(13-16)19-11-14-5-1-2-6-15(14)12-20(19)25;24-16-9-10-17-18(13-16)19-11-14-5-1-2-6-15(14)12-22(19)26-21-8-4-3-7-20(21)25-23(17)26;18-14-6-5-13(10-20)15(9-14)16-7-11-3-1-2-4-12(11)8-17(16)19;11-9-5-7-3-1-2-4-8(7)6-10(9)12;9-6-2-1-5(4-10)7(3-6)8(11)12;7-5-3-1-2-4-6(5)8/h5-17H,1-4H3;1-13H,(H,26,27);1-13H;1-10H;1-6H;1-4,11-12H;1-4H,7-8H2
InChIKeyJPLZJDNRQPWZOY-UHFFFAOYSA-N
XLogP30.77
TPSA208.38 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002021.67
LogP ≤ 530.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze benzene-1,2-diamine;2-bromo-3-chloronaphthalene;4-chloro-2-(3-chloronaphthalen-2-yl)benzaldehyde;2-[4-chloro-2-(3-chloronaphthalen-2-yl)phenyl]-1H-benzimidazole;14-chloro-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene;(5-chloro-2-formylphenyl)boronic acid;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;2-bromo-3-chloronaphthalene;4-chloro-2-(3-chloronaphthalen-2-yl)benzaldehyde;2-[4-chloro-2-(3-chloronaphthalen-2-yl)phenyl]-1H-benzimidazole;14-chloro-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene;(5-chloro-2-formylphenyl)boronic acid;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?
The IUPAC name of benzene-1,2-diamine;2-bromo-3-chloronaphthalene;4-chloro-2-(3-chloronaphthalen-2-yl)benzaldehyde;2-[4-chloro-2-(3-chloronaphthalen-2-yl)phenyl]-1H-benzimidazole;14-chloro-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene;(5-chloro-2-formylphenyl)boronic acid;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene (CID 158985088) is benzene-1,2-diamine;2-bromo-3-chloronaphthalene;4-chloro-2-(3-chloronaphthalen-2-yl)benzaldehyde;2-[4-chloro-2-(3-chloronaphthalen-2-yl)phenyl]-1H-benzimidazole;14-chloro-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene;(5-chloro-2-formylphenyl)boronic acid;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene.
What is the SMILES notation for benzene-1,2-diamine;2-bromo-3-chloronaphthalene;4-chloro-2-(3-chloronaphthalen-2-yl)benzaldehyde;2-[4-chloro-2-(3-chloronaphthalen-2-yl)phenyl]-1H-benzimidazole;14-chloro-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene;(5-chloro-2-formylphenyl)boronic acid;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?
The canonical SMILES for benzene-1,2-diamine;2-bromo-3-chloronaphthalene;4-chloro-2-(3-chloronaphthalen-2-yl)benzaldehyde;2-[4-chloro-2-(3-chloronaphthalen-2-yl)phenyl]-1H-benzimidazole;14-chloro-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene;(5-chloro-2-formylphenyl)boronic acid;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene is CC1(C)OB(c2ccc3c(c2)c2cc4ccccc4cc2n2c4ccccc4nc32)OC1(C)C.Clc1cc2ccccc2cc1Br.Clc1ccc(-c2nc3ccccc3[nH]2)c(-c2cc3ccccc3cc2Cl)c1.Clc1ccc2c(c1)c1cc3ccccc3cc1n1c3ccccc3nc21.Nc1ccccc1N.O=Cc1ccc(Cl)cc1-c1cc2ccccc2cc1Cl.O=Cc1ccc(Cl)cc1B(O)O.
What is the InChIKey of benzene-1,2-diamine;2-bromo-3-chloronaphthalene;4-chloro-2-(3-chloronaphthalen-2-yl)benzaldehyde;2-[4-chloro-2-(3-chloronaphthalen-2-yl)phenyl]-1H-benzimidazole;14-chloro-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene;(5-chloro-2-formylphenyl)boronic acid;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?
The InChIKey is JPLZJDNRQPWZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BN2O2.C23H14Cl2N2.C23H13ClN2.C17H10Cl2O.C10H6BrCl.C7H6BClO3.C6H8N2/c1-28(2)29(3,4)34-30(33-28)20-13-14-21-22(17-20)23-15-18-9-5-6-10-19(18)16-26(23)32-25-12-8-7-11-24(25)31-27(21)32;24-16-9-10-17(23-26-21-7-3-4-8-22(21)27-23)18(13-16)19-11-14-5-1-2-6-15(14)12-20(19)25;24-16-9-10-17-18(13-16)19-11-14-5-1-2-6-15(14)12-22(19)26-21-8-4-3-7-20(21)25-23(17)26;18-14-6-5-13(10-20)15(9-14)16-7-11-3-1-2-4-12(11)8-17(16)19;11-9-5-7-3-1-2-4-8(7)6-10(9)12;9-6-2-1-5(4-10)7(3-6)8(11)12;7-5-3-1-2-4-6(5)8/h5-17H,1-4H3;1-13H,(H,26,27);1-13H;1-10H;1-6H;1-4,11-12H;1-4H,7-8H2.
What are the key properties of benzene-1,2-diamine;2-bromo-3-chloronaphthalene;4-chloro-2-(3-chloronaphthalen-2-yl)benzaldehyde;2-[4-chloro-2-(3-chloronaphthalen-2-yl)phenyl]-1H-benzimidazole;14-chloro-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene;(5-chloro-2-formylphenyl)boronic acid;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?
benzene-1,2-diamine;2-bromo-3-chloronaphthalene;4-chloro-2-(3-chloronaphthalen-2-yl)benzaldehyde;2-[4-chloro-2-(3-chloronaphthalen-2-yl)phenyl]-1H-benzimidazole;14-chloro-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene;(5-chloro-2-formylphenyl)boronic acid;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene has a molecular weight of 2021.67 g/mol, XLogP of 30.77, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;2-bromo-3-chloronaphthalene;4-chloro-2-(3-chloronaphthalen-2-yl)benzaldehyde;2-[4-chloro-2-(3-chloronaphthalen-2-yl)phenyl]-1H-benzimidazole;14-chloro-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene;(5-chloro-2-formylphenyl)boronic acid;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene is sourced from PubChem (CID 158985088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).