1-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaenyl)-2-methyl-3-(2-methylphenyl)benzimidazol-1-ium

C51H37N2+ — CID 171043630

IUPAC1-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaenyl)-2-methyl-3-(2-methylphenyl)benzimidazol-1-ium
SMILESCc1ccccc1-n1c(C)[n+](-c2cc3cc(c2)c2cccc(c2)c2cccc(c2)c2cccc(c2)c2cccc(c2)c2cccc3c2)c2ccccc21
InChIInChI=1S/C51H37N2/c1-34-12-3-4-23-49(34)53-35(2)52(50-24-5-6-25-51(50)53)48-32-46-31-47(33-48)45-22-11-20-43(30-45)41-18-9-16-39(28-41)37-14-7-13-36(26-37)38-15-8-17-40(27-38)42-19-10-21-44(46)29-42/h3-33H,1-2H3/q+1
InChIKeyIVACBPBJRVDLCI-UHFFFAOYSA-N
MW677.87 g/mol
LogP13.13
Rot. Bonds2

About 1-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaenyl)-2-methyl-3-(2-methylphenyl)benzimidazol-1-ium

1-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaenyl)-2-methyl-3-(2-methylphenyl)benzimidazol-1-ium (PubChem CID 171043630) has the molecular formula C51H37N2+ and a molecular weight of 677.87 g/mol. Its IUPAC name is 1-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaenyl)-2-methyl-3-(2-methylphenyl)benzimidazol-1-ium.

Molecular Properties

Compound Name1-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaenyl)-2-methyl-3-(2-methylphenyl)benzimidazol-1-ium
PubChem CID171043630
Molecular FormulaC51H37N2+
Molecular Weight677.87 g/mol
Exact Mass677.30
IUPAC Name1-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaenyl)-2-methyl-3-(2-methylphenyl)benzimidazol-1-ium
SMILESCc1ccccc1-n1c(C)[n+](-c2cc3cc(c2)c2cccc(c2)c2cccc(c2)c2cccc(c2)c2cccc(c2)c2cccc3c2)c2ccccc21
InChIInChI=1S/C51H37N2/c1-34-12-3-4-23-49(34)53-35(2)52(50-24-5-6-25-51(50)53)48-32-46-31-47(33-48)45-22-11-20-43(30-45)41-18-9-16-39(28-41)37-14-7-13-36(26-37)38-15-8-17-40(27-38)42-19-10-21-44(46)29-42/h3-33H,1-2H3/q+1
InChIKeyIVACBPBJRVDLCI-UHFFFAOYSA-N
XLogP13.13
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.87
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaenyl)-2-methyl-3-(2-methylphenyl)benzimidazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaenyl)-1,2-dimethyl-3-(2-methylphenyl)benzimidazol-1-ium
CID 171043773
1-(2-methylphenyl)indole-2-carbonitrile
CID 174595640
6,7-dimethyl-8-(2-methylphenyl)-19,21-dioxa-8-aza-6-azoniahexacyclo[11.10.0.03,11.05,9.015,22.016,20]tricosa-1,3,5(9),6,10,12,14,16(20),17,22-decaene
CID 176802366
2-[3,5-bis[1-(2-methylphenyl)benzimidazol-2-yl]phenyl]-1-(2-methylphenyl)benzimidazole
CID 23399455
16,17-dimethyl-18-(2-methylphenyl)-9-oxa-18-aza-16-azoniapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19),16-nonaene
CID 176802398
1-(2-methylphenyl)quinazolin-2-one
CID 150398813
1-tert-butyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium
CID 140964990
4-carbazol-9-yl-9-(2-methylphenyl)carbazole
CID 174273239
3,6-dimethoxy-9-(2-methylphenyl)carbazole
CID 132915560
ethane;pentacene
CID 91470616
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203
6,7-dimethyl-5-(2-methylphenyl)-19,23-dioxa-5-aza-7-azoniahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-1(13),2,4(8),6,9,11,14(22),15,17,20-decaene
CID 176802311

Frequently Asked Questions

What is the IUPAC name of 1-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaenyl)-2-methyl-3-(2-methylphenyl)benzimidazol-1-ium?
The IUPAC name of 1-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaenyl)-2-methyl-3-(2-methylphenyl)benzimidazol-1-ium (CID 171043630) is 1-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaenyl)-2-methyl-3-(2-methylphenyl)benzimidazol-1-ium.
What is the SMILES notation for 1-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaenyl)-2-methyl-3-(2-methylphenyl)benzimidazol-1-ium?
The canonical SMILES for 1-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaenyl)-2-methyl-3-(2-methylphenyl)benzimidazol-1-ium is Cc1ccccc1-n1c(C)[n+](-c2cc3cc(c2)c2cccc(c2)c2cccc(c2)c2cccc(c2)c2cccc(c2)c2cccc3c2)c2ccccc21.
What is the InChIKey of 1-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaenyl)-2-methyl-3-(2-methylphenyl)benzimidazol-1-ium?
The InChIKey is IVACBPBJRVDLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N2/c1-34-12-3-4-23-49(34)53-35(2)52(50-24-5-6-25-51(50)53)48-32-46-31-47(33-48)45-22-11-20-43(30-45)41-18-9-16-39(28-41)37-14-7-13-36(26-37)38-15-8-17-40(27-38)42-19-10-21-44(46)29-42/h3-33H,1-2H3/q+1.
What are the key properties of 1-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaenyl)-2-methyl-3-(2-methylphenyl)benzimidazol-1-ium?
1-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaenyl)-2-methyl-3-(2-methylphenyl)benzimidazol-1-ium has a molecular weight of 677.87 g/mol, XLogP of 13.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaenyl)-2-methyl-3-(2-methylphenyl)benzimidazol-1-ium is sourced from PubChem (CID 171043630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).