5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-1,2-diphenylbenzimidazole

C46H32N2 — CID 121431155

IUPAC5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-1,2-diphenylbenzimidazole
SMILESCC1(C)c2c(cc(-c3ccc4c(c3)nc(-c3ccccc3)n4-c3ccccc3)c3ccccc23)-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C46H32N2/c1-46(2)43-36-23-13-11-21-34(36)38(28-39(43)42-35-22-12-9-19-32(35)33-20-10-14-24-37(33)44(42)46)30-25-26-41-40(27-30)47-45(29-15-5-3-6-16-29)48(41)31-17-7-4-8-18-31/h3-28H,1-2H3
InChIKeyJHWHDOSUGGUOGT-UHFFFAOYSA-N
MW612.78 g/mol
LogP12.13
Rot. Bonds3

About 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-1,2-diphenylbenzimidazole

5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-1,2-diphenylbenzimidazole (PubChem CID 121431155) has the molecular formula C46H32N2 and a molecular weight of 612.78 g/mol. Its IUPAC name is 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-1,2-diphenylbenzimidazole.

Molecular Properties

Compound Name5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-1,2-diphenylbenzimidazole
PubChem CID121431155
Molecular FormulaC46H32N2
Molecular Weight612.78 g/mol
Exact Mass612.26
IUPAC Name5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-1,2-diphenylbenzimidazole
SMILESCC1(C)c2c(cc(-c3ccc4c(c3)nc(-c3ccccc3)n4-c3ccccc3)c3ccccc23)-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C46H32N2/c1-46(2)43-36-23-13-11-21-34(36)38(28-39(43)42-35-22-12-9-19-32(35)33-20-10-14-24-37(33)44(42)46)30-25-26-41-40(27-30)47-45(29-15-5-3-6-16-29)48(41)31-17-7-4-8-18-31/h3-28H,1-2H3
InChIKeyJHWHDOSUGGUOGT-UHFFFAOYSA-N
XLogP12.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-1,2-diphenylbenzimidazole with MolForge

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Related Compounds

2-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-1-phenylbenzimidazole
CID 121431147
5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-2-[3-[17-(1,2-diphenylbenzimidazol-5-yl)-25,25-dimethyl-4-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]phenyl]-1-methylbenzimidazole
CID 139435506
1-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2-phenylbenzimidazole
CID 121431101
5-(12-naphthalen-2-ylchrysen-6-yl)-1,2-diphenylbenzimidazole
CID 143743337
5-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-1-methyl-2-phenylbenzimidazole
CID 121430597
5-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-1,2-diphenylbenzimidazole
CID 130269142
5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole
CID 129192558
5-[4-(6-naphthalen-1-yl-9,10-diphenylanthracen-2-yl)phenyl]-1,2-diphenylbenzimidazole
CID 58953645
2-(9,9-dimethylfluoren-4-yl)-4-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]quinazoline
CID 135298558
6-(1,2-diphenylbenzimidazol-5-yl)-2,4-diphenylbenzo[h]quinoline
CID 70958976
1-phenyl-2-(3-phenylphenyl)-5-[10-(2-phenylphenyl)anthracen-9-yl]benzimidazole
CID 59010697
1-phenyl-2-[3-[10-(9-phenylphenanthren-3-yl)anthracen-9-yl]phenyl]benzimidazole
CID 140942183

Frequently Asked Questions

What is the IUPAC name of 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-1,2-diphenylbenzimidazole?
The IUPAC name of 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-1,2-diphenylbenzimidazole (CID 121431155) is 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-1,2-diphenylbenzimidazole.
What is the SMILES notation for 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-1,2-diphenylbenzimidazole?
The canonical SMILES for 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-1,2-diphenylbenzimidazole is CC1(C)c2c(cc(-c3ccc4c(c3)nc(-c3ccccc3)n4-c3ccccc3)c3ccccc23)-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-1,2-diphenylbenzimidazole?
The InChIKey is JHWHDOSUGGUOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2/c1-46(2)43-36-23-13-11-21-34(36)38(28-39(43)42-35-22-12-9-19-32(35)33-20-10-14-24-37(33)44(42)46)30-25-26-41-40(27-30)47-45(29-15-5-3-6-16-29)48(41)31-17-7-4-8-18-31/h3-28H,1-2H3.
What are the key properties of 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-1,2-diphenylbenzimidazole?
5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-1,2-diphenylbenzimidazole has a molecular weight of 612.78 g/mol, XLogP of 12.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-1,2-diphenylbenzimidazole is sourced from PubChem (CID 121431155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).