benzene-1,2-diamine;2-bromobenzaldehyde;19-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;bromomethane;chloro(diphenyl)phosphane;2-(2-chlorophenyl)benzaldehyde;(2-chlorophenyl)boronic acid;2-[2-(2-chlorophenyl)phenyl]-1H-benzimidazole;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(oxo(diphenyl)phosphanium)

C127H100BBr4Cl4N8O6P3+2 — CID 158329836

IUPACbenzene-1,2-diamine;2-bromobenzaldehyde;19-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;bromomethane;chloro(diphenyl)phosphane;2-(2-chlorophenyl)benzaldehyde;(2-chlorophenyl)boronic acid;2-[2-(2-chlorophenyl)phenyl]-1H-benzimidazole;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(oxo(diphenyl)phosphanium)
SMILESBrc1cccc2c1nc1c3ccccc3c3ccccc3n21.CBr.CBr.ClP(c1ccccc1)c1ccccc1.Clc1ccccc1-c1ccccc1-c1nc2ccccc2[nH]1.Nc1ccccc1N.O=Cc1ccccc1-c1ccccc1Cl.O=Cc1ccccc1Br.O=[P+](c1ccccc1)c1ccccc1.O=[P+](c1ccccc1)c1ccccc1.OB(O)c1ccccc1Cl.c1ccc2c(c1)nc1c3ccccc3c3ccccc3n21
InChIInChI=1S/C19H11BrN2.C19H13ClN2.C19H12N2.C13H9ClO.C12H10ClP.2C12H10OP.C7H5BrO.C6H6BClO2.C6H8N2.2CH3Br/c20-15-9-5-11-17-18(15)21-19-14-8-2-1-6-12(14)13-7-3-4-10-16(13)22(17)19;20-16-10-4-3-8-14(16)13-7-1-2-9-15(13)19-21-17-11-5-6-12-18(17)22-19;1-2-9-15-13(7-1)14-8-3-5-11-17(14)21-18-12-6-4-10-16(18)20-19(15)21;14-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-15;3*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;8-6-4-2-1-3-5(6)7(9)10;7-5-3-1-2-4-6(5)8;2*1-2/h1-11H;1-12H,(H,21,22);1-12H;1-9H;3*1-10H;1-5H;1-4,9-10H;1-4H,7-8H2;2*1H3/q;;;;;2*+1;;;;;
InChIKeyJWKQVRVYDYXWFQ-UHFFFAOYSA-N
MW2399.41 g/mol
LogP33.08
Rot. Bonds12

About benzene-1,2-diamine;2-bromobenzaldehyde;19-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;bromomethane;chloro(diphenyl)phosphane;2-(2-chlorophenyl)benzaldehyde;(2-chlorophenyl)boronic acid;2-[2-(2-chlorophenyl)phenyl]-1H-benzimidazole;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(oxo(diphenyl)phosphanium)

benzene-1,2-diamine;2-bromobenzaldehyde;19-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;bromomethane;chloro(diphenyl)phosphane;2-(2-chlorophenyl)benzaldehyde;(2-chlorophenyl)boronic acid;2-[2-(2-chlorophenyl)phenyl]-1H-benzimidazole;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(oxo(diphenyl)phosphanium) (PubChem CID 158329836) has the molecular formula C127H100BBr4Cl4N8O6P3+2 and a molecular weight of 2399.41 g/mol. Its IUPAC name is benzene-1,2-diamine;2-bromobenzaldehyde;19-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;bromomethane;chloro(diphenyl)phosphane;2-(2-chlorophenyl)benzaldehyde;(2-chlorophenyl)boronic acid;2-[2-(2-chlorophenyl)phenyl]-1H-benzimidazole;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(oxo(diphenyl)phosphanium).

Molecular Properties

Compound Namebenzene-1,2-diamine;2-bromobenzaldehyde;19-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;bromomethane;chloro(diphenyl)phosphane;2-(2-chlorophenyl)benzaldehyde;(2-chlorophenyl)boronic acid;2-[2-(2-chlorophenyl)phenyl]-1H-benzimidazole;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(oxo(diphenyl)phosphanium)
PubChem CID158329836
Molecular FormulaC127H100BBr4Cl4N8O6P3+2
Molecular Weight2399.41 g/mol
Exact Mass2392.25
IUPAC Namebenzene-1,2-diamine;2-bromobenzaldehyde;19-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;bromomethane;chloro(diphenyl)phosphane;2-(2-chlorophenyl)benzaldehyde;(2-chlorophenyl)boronic acid;2-[2-(2-chlorophenyl)phenyl]-1H-benzimidazole;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(oxo(diphenyl)phosphanium)
SMILESBrc1cccc2c1nc1c3ccccc3c3ccccc3n21.CBr.CBr.ClP(c1ccccc1)c1ccccc1.Clc1ccccc1-c1ccccc1-c1nc2ccccc2[nH]1.Nc1ccccc1N.O=Cc1ccccc1-c1ccccc1Cl.O=Cc1ccccc1Br.O=[P+](c1ccccc1)c1ccccc1.O=[P+](c1ccccc1)c1ccccc1.OB(O)c1ccccc1Cl.c1ccc2c(c1)nc1c3ccccc3c3ccccc3n21
InChIInChI=1S/C19H11BrN2.C19H13ClN2.C19H12N2.C13H9ClO.C12H10ClP.2C12H10OP.C7H5BrO.C6H6BClO2.C6H8N2.2CH3Br/c20-15-9-5-11-17-18(15)21-19-14-8-2-1-6-12(14)13-7-3-4-10-16(13)22(17)19;20-16-10-4-3-8-14(16)13-7-1-2-9-15(13)19-21-17-11-5-6-12-18(17)22-19;1-2-9-15-13(7-1)14-8-3-5-11-17(14)21-18-12-6-4-10-16(18)20-19(15)21;14-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-15;3*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;8-6-4-2-1-3-5(6)7(9)10;7-5-3-1-2-4-6(5)8;2*1-2/h1-11H;1-12H,(H,21,22);1-12H;1-9H;3*1-10H;1-5H;1-4,9-10H;1-4H,7-8H2;2*1H3/q;;;;;2*+1;;;;;
InChIKeyJWKQVRVYDYXWFQ-UHFFFAOYSA-N
XLogP33.08
TPSA224.06 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002399.41
LogP ≤ 533.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze benzene-1,2-diamine;2-bromobenzaldehyde;19-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;bromomethane;chloro(diphenyl)phosphane;2-(2-chlorophenyl)benzaldehyde;(2-chlorophenyl)boronic acid;2-[2-(2-chlorophenyl)phenyl]-1H-benzimidazole;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(oxo(diphenyl)phosphanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;2-bromobenzaldehyde;19-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;bromomethane;chloro(diphenyl)phosphane;2-(2-chlorophenyl)benzaldehyde;(2-chlorophenyl)boronic acid;2-[2-(2-chlorophenyl)phenyl]-1H-benzimidazole;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(oxo(diphenyl)phosphanium)?
The IUPAC name of benzene-1,2-diamine;2-bromobenzaldehyde;19-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;bromomethane;chloro(diphenyl)phosphane;2-(2-chlorophenyl)benzaldehyde;(2-chlorophenyl)boronic acid;2-[2-(2-chlorophenyl)phenyl]-1H-benzimidazole;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(oxo(diphenyl)phosphanium) (CID 158329836) is benzene-1,2-diamine;2-bromobenzaldehyde;19-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;bromomethane;chloro(diphenyl)phosphane;2-(2-chlorophenyl)benzaldehyde;(2-chlorophenyl)boronic acid;2-[2-(2-chlorophenyl)phenyl]-1H-benzimidazole;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(oxo(diphenyl)phosphanium).
What is the SMILES notation for benzene-1,2-diamine;2-bromobenzaldehyde;19-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;bromomethane;chloro(diphenyl)phosphane;2-(2-chlorophenyl)benzaldehyde;(2-chlorophenyl)boronic acid;2-[2-(2-chlorophenyl)phenyl]-1H-benzimidazole;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(oxo(diphenyl)phosphanium)?
The canonical SMILES for benzene-1,2-diamine;2-bromobenzaldehyde;19-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;bromomethane;chloro(diphenyl)phosphane;2-(2-chlorophenyl)benzaldehyde;(2-chlorophenyl)boronic acid;2-[2-(2-chlorophenyl)phenyl]-1H-benzimidazole;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(oxo(diphenyl)phosphanium) is Brc1cccc2c1nc1c3ccccc3c3ccccc3n21.CBr.CBr.ClP(c1ccccc1)c1ccccc1.Clc1ccccc1-c1ccccc1-c1nc2ccccc2[nH]1.Nc1ccccc1N.O=Cc1ccccc1-c1ccccc1Cl.O=Cc1ccccc1Br.O=[P+](c1ccccc1)c1ccccc1.O=[P+](c1ccccc1)c1ccccc1.OB(O)c1ccccc1Cl.c1ccc2c(c1)nc1c3ccccc3c3ccccc3n21.
What is the InChIKey of benzene-1,2-diamine;2-bromobenzaldehyde;19-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;bromomethane;chloro(diphenyl)phosphane;2-(2-chlorophenyl)benzaldehyde;(2-chlorophenyl)boronic acid;2-[2-(2-chlorophenyl)phenyl]-1H-benzimidazole;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(oxo(diphenyl)phosphanium)?
The InChIKey is JWKQVRVYDYXWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrN2.C19H13ClN2.C19H12N2.C13H9ClO.C12H10ClP.2C12H10OP.C7H5BrO.C6H6BClO2.C6H8N2.2CH3Br/c20-15-9-5-11-17-18(15)21-19-14-8-2-1-6-12(14)13-7-3-4-10-16(13)22(17)19;20-16-10-4-3-8-14(16)13-7-1-2-9-15(13)19-21-17-11-5-6-12-18(17)22-19;1-2-9-15-13(7-1)14-8-3-5-11-17(14)21-18-12-6-4-10-16(18)20-19(15)21;14-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-15;3*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;8-6-4-2-1-3-5(6)7(9)10;7-5-3-1-2-4-6(5)8;2*1-2/h1-11H;1-12H,(H,21,22);1-12H;1-9H;3*1-10H;1-5H;1-4,9-10H;1-4H,7-8H2;2*1H3/q;;;;;2*+1;;;;;.
What are the key properties of benzene-1,2-diamine;2-bromobenzaldehyde;19-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;bromomethane;chloro(diphenyl)phosphane;2-(2-chlorophenyl)benzaldehyde;(2-chlorophenyl)boronic acid;2-[2-(2-chlorophenyl)phenyl]-1H-benzimidazole;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(oxo(diphenyl)phosphanium)?
benzene-1,2-diamine;2-bromobenzaldehyde;19-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;bromomethane;chloro(diphenyl)phosphane;2-(2-chlorophenyl)benzaldehyde;(2-chlorophenyl)boronic acid;2-[2-(2-chlorophenyl)phenyl]-1H-benzimidazole;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(oxo(diphenyl)phosphanium) has a molecular weight of 2399.41 g/mol, XLogP of 33.08, 12 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-bromobenzaldehyde;19-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;bromomethane;chloro(diphenyl)phosphane;2-(2-chlorophenyl)benzaldehyde;(2-chlorophenyl)boronic acid;2-[2-(2-chlorophenyl)phenyl]-1H-benzimidazole;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;bis(oxo(diphenyl)phosphanium) is sourced from PubChem (CID 158329836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).