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

C41H30N2 — CID 121430597

IUPAC5-(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
SMILESCn1c(-c2ccccc2)nc2cc(-c3cc4c(c5ccccc35)-c3c(c5ccccc5c5ccccc35)C4(C)C)ccc21
InChIInChI=1S/C41H30N2/c1-41(2)34-24-33(26-21-22-36-35(23-26)42-40(43(36)3)25-13-5-4-6-14-25)29-17-8-10-18-30(29)37(34)38-31-19-11-7-15-27(31)28-16-9-12-20-32(28)39(38)41/h4-24H,1-3H3
InChIKeyRJIKOPIHCNXJJB-UHFFFAOYSA-N
MW550.71 g/mol
LogP10.67
Rot. Bonds2

About 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

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 (PubChem CID 121430597) has the molecular formula C41H30N2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID121430597
Molecular FormulaC41H30N2
Molecular Weight550.71 g/mol
Exact Mass550.24
IUPAC Name5-(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
SMILESCn1c(-c2ccccc2)nc2cc(-c3cc4c(c5ccccc35)-c3c(c5ccccc5c5ccccc35)C4(C)C)ccc21
InChIInChI=1S/C41H30N2/c1-41(2)34-24-33(26-21-22-36-35(23-26)42-40(43(36)3)25-13-5-4-6-14-25)29-17-8-10-18-30(29)37(34)38-31-19-11-7-15-27(31)28-16-9-12-20-32(28)39(38)41/h4-24H,1-3H3
InChIKeyRJIKOPIHCNXJJB-UHFFFAOYSA-N
XLogP10.67
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 510.67
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-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 with MolForge

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Related Compounds

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
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
4-[4-(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)phenyl]pyridine
CID 121430600
22-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-25,25-dimethylhexacyclo[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-dodecaene
CID 140725710
CID 23590299
CID 23590299
1-methyl-2-phenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-17'-ylbenzimidazole
CID 137493499
1-methyl-5-(10-naphthalen-2-ylanthracen-9-yl)-2-(6-phenyl-2-pyridinyl)benzimidazole
CID 59010715
1-methyl-6-[8-(3-methyl-2-phenylbenzimidazol-5-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-6-ylanthracen-1-yl]-2-phenylbenzimidazole
CID 155334148
1-methyl-2-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)benzimidazole
CID 137493437
1-methyl-2-phenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-ylbenzimidazole
CID 137494359
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
9-[7-(12,12-dimethyl-15-phenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-9,9-dimethylfluoren-2-yl]-12,12-dimethyl-15-phenylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58479637

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(-c2ccccc2)nc2cc(-c3cc4c(c5ccccc35)-c3c(c5ccccc5c5ccccc35)C4(C)C)ccc21.
What is the InChIKey of 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?
The InChIKey is RJIKOPIHCNXJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N2/c1-41(2)34-24-33(26-21-22-36-35(23-26)42-40(43(36)3)25-13-5-4-6-14-25)29-17-8-10-18-30(29)37(34)38-31-19-11-7-15-27(31)28-16-9-12-20-32(28)39(38)41/h4-24H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 550.71 g/mol, XLogP of 10.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121430597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).