benzene-1,2-diamine;2-bromobenzaldehyde;17-bromo-11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;11-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;2-(2,4-dichlorophenyl)benzaldehyde;(2,4-dichlorophenyl)boronic acid;2-[2-(2,4-dichlorophenyl)phenyl]-1H-benzimidazole;11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;oxo(diphenyl)phosphanium

C140H94BBr2Cl7N10O5P+ — CID 159375113

About benzene-1,2-diamine;2-bromobenzaldehyde;17-bromo-11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;11-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;2-(2,4-dichlorophenyl)benzaldehyde;(2,4-dichlorophenyl)boronic acid;2-[2-(2,4-dichlorophenyl)phenyl]-1H-benzimidazole;11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;oxo(diphenyl)phosphanium

benzene-1,2-diamine;2-bromobenzaldehyde;17-bromo-11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;11-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;2-(2,4-dichlorophenyl)benzaldehyde;(2,4-dichlorophenyl)boronic acid;2-[2-(2,4-dichlorophenyl)phenyl]-1H-benzimidazole;11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;oxo(diphenyl)phosphanium (PubChem CID 159375113) has the molecular formula C140H94BBr2Cl7N10O5P+ and a molecular weight of 2446.12 g/mol. Its IUPAC name is benzene-1,2-diamine;2-bromobenzaldehyde;17-bromo-11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;11-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;2-(2,4-dichlorophenyl)benzaldehyde;(2,4-dichlorophenyl)boronic acid;2-[2-(2,4-dichlorophenyl)phenyl]-1H-benzimidazole;11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;oxo(diphenyl)phosphanium.

Molecular Properties

• Compound Name: benzene-1,2-diamine;2-bromobenzaldehyde;17-bromo-11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;11-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;2-(2,4-dichlorophenyl)benzaldehyde;(2,4-dichlorophenyl)boronic acid;2-[2-(2,4-dichlorophenyl)phenyl]-1H-benzimidazole;11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;oxo(diphenyl)phosphanium
• PubChem CID: 159375113
• Molecular Formula: C140H94BBr2Cl7N10O5P+
• Molecular Weight: 2446.12 g/mol
• Exact Mass: 2439.34
• IUPAC Name: benzene-1,2-diamine;2-bromobenzaldehyde;17-bromo-11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;11-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;2-(2,4-dichlorophenyl)benzaldehyde;(2,4-dichlorophenyl)boronic acid;2-[2-(2,4-dichlorophenyl)phenyl]-1H-benzimidazole;11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;oxo(diphenyl)phosphanium
• SMILES: Brc1ccc2nc3c4ccccc4c4ccc(-c5ccc6ccccc6c5)cc4n3c2c1.Clc1ccc(-c2ccccc2-c2nc3ccccc3[nH]2)c(Cl)c1.Clc1ccc2c3ccccc3c3nc4ccccc4n3c2c1.Nc1ccccc1N.O=Cc1ccccc1-c1ccc(Cl)cc1Cl.O=Cc1ccccc1Br.O=[P+](c1ccccc1)c1ccccc1.OB(O)c1ccc(Cl)cc1Cl.c1ccc2cc(-c3ccc4c5ccccc5c5nc6ccccc6n5c4c3)ccc2c1
• InChI: InChI=1S/C29H17BrN2.C29H18N2.C19H12Cl2N2.C19H11ClN2.C13H8Cl2O.C12H10OP.C7H5BrO.C6H5BCl2O2.C6H8N2/c30-22-12-14-26-28(17-22)32-27-16-21(20-10-9-18-5-1-2-6-19(18)15-20)11-13-24(27)23-7-3-4-8-25(23)29(32)31-26;1-2-8-20-17-21(14-13-19(20)7-1)22-15-16-24-23-9-3-4-10-25(23)29-30-26-11-5-6-12-27(26)31(29)28(24)18-22;20-12-9-10-14(16(21)11-12)13-5-1-2-6-15(13)19-22-17-7-3-4-8-18(17)23-19;20-12-9-10-14-13-5-1-2-6-15(13)19-21-16-7-3-4-8-17(16)22(19)18(14)11-12;14-10-5-6-12(13(15)7-10)11-4-2-1-3-9(11)8-16;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-7-4-2-1-3-6(7)5-9;8-4-1-2-5(7(10)11)6(9)3-4;7-5-3-1-2-4-6(5)8/h1-17H;1-18H;1-11H,(H,22,23);1-11H;1-8H;1-10H;1-5H;1-3,10-11H;1-4H,7-8H2/q;;;;;+1
• InChIKey: GGECIRUVGDSBKW-UHFFFAOYSA-N
• XLogP: 38.37
• TPSA: 224.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2446.12
LogP ≤ 5	38.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;2-bromobenzaldehyde;17-bromo-11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;11-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;2-(2,4-dichlorophenyl)benzaldehyde;(2,4-dichlorophenyl)boronic acid;2-[2-(2,4-dichlorophenyl)phenyl]-1H-benzimidazole;11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;oxo(diphenyl)phosphanium?

The IUPAC name of benzene-1,2-diamine;2-bromobenzaldehyde;17-bromo-11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;11-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;2-(2,4-dichlorophenyl)benzaldehyde;(2,4-dichlorophenyl)boronic acid;2-[2-(2,4-dichlorophenyl)phenyl]-1H-benzimidazole;11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;oxo(diphenyl)phosphanium (CID 159375113) is benzene-1,2-diamine;2-bromobenzaldehyde;17-bromo-11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;11-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;2-(2,4-dichlorophenyl)benzaldehyde;(2,4-dichlorophenyl)boronic acid;2-[2-(2,4-dichlorophenyl)phenyl]-1H-benzimidazole;11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;oxo(diphenyl)phosphanium.

What is the SMILES notation for benzene-1,2-diamine;2-bromobenzaldehyde;17-bromo-11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;11-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;2-(2,4-dichlorophenyl)benzaldehyde;(2,4-dichlorophenyl)boronic acid;2-[2-(2,4-dichlorophenyl)phenyl]-1H-benzimidazole;11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;oxo(diphenyl)phosphanium?

The canonical SMILES for benzene-1,2-diamine;2-bromobenzaldehyde;17-bromo-11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;11-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;2-(2,4-dichlorophenyl)benzaldehyde;(2,4-dichlorophenyl)boronic acid;2-[2-(2,4-dichlorophenyl)phenyl]-1H-benzimidazole;11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;oxo(diphenyl)phosphanium is Brc1ccc2nc3c4ccccc4c4ccc(-c5ccc6ccccc6c5)cc4n3c2c1.Clc1ccc(-c2ccccc2-c2nc3ccccc3[nH]2)c(Cl)c1.Clc1ccc2c3ccccc3c3nc4ccccc4n3c2c1.Nc1ccccc1N.O=Cc1ccccc1-c1ccc(Cl)cc1Cl.O=Cc1ccccc1Br.O=[P+](c1ccccc1)c1ccccc1.OB(O)c1ccc(Cl)cc1Cl.c1ccc2cc(-c3ccc4c5ccccc5c5nc6ccccc6n5c4c3)ccc2c1.

What is the InChIKey of benzene-1,2-diamine;2-bromobenzaldehyde;17-bromo-11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;11-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;2-(2,4-dichlorophenyl)benzaldehyde;(2,4-dichlorophenyl)boronic acid;2-[2-(2,4-dichlorophenyl)phenyl]-1H-benzimidazole;11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;oxo(diphenyl)phosphanium?

The InChIKey is GGECIRUVGDSBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17BrN2.C29H18N2.C19H12Cl2N2.C19H11ClN2.C13H8Cl2O.C12H10OP.C7H5BrO.C6H5BCl2O2.C6H8N2/c30-22-12-14-26-28(17-22)32-27-16-21(20-10-9-18-5-1-2-6-19(18)15-20)11-13-24(27)23-7-3-4-8-25(23)29(32)31-26;1-2-8-20-17-21(14-13-19(20)7-1)22-15-16-24-23-9-3-4-10-25(23)29-30-26-11-5-6-12-27(26)31(29)28(24)18-22;20-12-9-10-14(16(21)11-12)13-5-1-2-6-15(13)19-22-17-7-3-4-8-18(17)23-19;20-12-9-10-14-13-5-1-2-6-15(13)19-21-16-7-3-4-8-17(16)22(19)18(14)11-12;14-10-5-6-12(13(15)7-10)11-4-2-1-3-9(11)8-16;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-7-4-2-1-3-6(7)5-9;8-4-1-2-5(7(10)11)6(9)3-4;7-5-3-1-2-4-6(5)8/h1-17H;1-18H;1-11H,(H,22,23);1-11H;1-8H;1-10H;1-5H;1-3,10-11H;1-4H,7-8H2/q;;;;;+1;;;.

What are the key properties of benzene-1,2-diamine;2-bromobenzaldehyde;17-bromo-11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;11-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;2-(2,4-dichlorophenyl)benzaldehyde;(2,4-dichlorophenyl)boronic acid;2-[2-(2,4-dichlorophenyl)phenyl]-1H-benzimidazole;11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;oxo(diphenyl)phosphanium?

benzene-1,2-diamine;2-bromobenzaldehyde;17-bromo-11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;11-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;2-(2,4-dichlorophenyl)benzaldehyde;(2,4-dichlorophenyl)boronic acid;2-[2-(2,4-dichlorophenyl)phenyl]-1H-benzimidazole;11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;oxo(diphenyl)phosphanium has a molecular weight of 2446.12 g/mol, XLogP of 38.37, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,2-diamine;2-bromobenzaldehyde;17-bromo-11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;11-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;2-(2,4-dichlorophenyl)benzaldehyde;(2,4-dichlorophenyl)boronic acid;2-[2-(2,4-dichlorophenyl)phenyl]-1H-benzimidazole;11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;oxo(diphenyl)phosphanium is sourced from PubChem (CID 159375113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).