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

C52H39N2+ — CID 171043773

IUPAC5-(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
SMILESCc1ccccc1-n1c(C)[n+](C)c2ccc(-c3cc4cc(c3)c3cccc(c3)c3cccc(c3)c3cccc(c3)c3cccc(c3)c3cccc4c3)cc21
InChIInChI=1S/C52H39N2/c1-34-11-4-5-22-50(34)54-35(2)53(3)51-24-23-46(33-52(51)54)49-31-47-30-48(32-49)45-21-10-19-43(29-45)41-17-8-15-39(27-41)37-13-6-12-36(25-37)38-14-7-16-40(26-38)42-18-9-20-44(47)28-42/h4-33H,1-3H3/q+1
InChIKeyDMDFAPKQKNDBGY-UHFFFAOYSA-N
MW691.90 g/mol
LogP13.34
Rot. Bonds2

About 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

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 (PubChem CID 171043773) has the molecular formula C52H39N2+ and a molecular weight of 691.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID171043773
Molecular FormulaC52H39N2+
Molecular Weight691.90 g/mol
Exact Mass691.31
IUPAC Name5-(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
SMILESCc1ccccc1-n1c(C)[n+](C)c2ccc(-c3cc4cc(c3)c3cccc(c3)c3cccc(c3)c3cccc(c3)c3cccc(c3)c3cccc4c3)cc21
InChIInChI=1S/C52H39N2/c1-34-11-4-5-22-50(34)54-35(2)53(3)51-24-23-46(33-52(51)54)49-31-47-30-48(32-49)45-21-10-19-43(29-45)41-17-8-15-39(27-41)37-13-6-12-36(25-37)38-14-7-16-40(26-38)42-18-9-20-44(47)28-42/h4-33H,1-3H3/q+1
InChIKeyDMDFAPKQKNDBGY-UHFFFAOYSA-N
XLogP13.34
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.90
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 171043690
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
4,5-dimethyl-6-(2-methylphenyl)-20-oxa-6-aza-4-azoniapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene
CID 176802320
9-(2-methylphenyl)-3-[4-[(E)-2-[4-[9-(2-methylphenyl)carbazol-3-yl]phenyl]ethenyl]phenyl]carbazole
CID 59383702
1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium
CID 165169400
3,6-dimethoxy-9-(2-methylphenyl)carbazole
CID 132915560
2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium
CID 158993056
2-[3,5-bis[1-(2-methylphenyl)benzimidazol-2-yl]phenyl]-1-(2-methylphenyl)benzimidazole
CID 23399455
1-(2-methylphenyl)-2-phenylbenzimidazole
CID 59359524

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1-n1c(C)[n+](C)c2ccc(-c3cc4cc(c3)c3cccc(c3)c3cccc(c3)c3cccc(c3)c3cccc(c3)c3cccc4c3)cc21.
What is the InChIKey of 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?
The InChIKey is DMDFAPKQKNDBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N2/c1-34-11-4-5-22-50(34)54-35(2)53(3)51-24-23-46(33-52(51)54)49-31-47-30-48(32-49)45-21-10-19-43(29-45)41-17-8-15-39(27-41)37-13-6-12-36(25-37)38-14-7-16-40(26-38)42-18-9-20-44(47)28-42/h4-33H,1-3H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 691.90 g/mol, XLogP of 13.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171043773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).