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-propylbenzimidazole

C43H34N2 — CID 121431106

IUPAC1-[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-propylbenzimidazole
SMILESCCCc1nc2ccccc2n1-c1ccc(-c2ccc3c4c(ccc3c2)-c2c(c3ccccc3c3ccccc23)C4(C)C)cc1
InChIInChI=1S/C43H34N2/c1-4-11-39-44-37-16-9-10-17-38(37)45(39)30-22-18-27(19-23-30)28-20-24-31-29(26-28)21-25-36-40-34-14-7-5-12-32(34)33-13-6-8-15-35(33)42(40)43(2,3)41(31)36/h5-10,12-26H,4,11H2,1-3H3
InChIKeyIGAOOPYSWBZACT-UHFFFAOYSA-N
MW578.76 g/mol
LogP11.41
Rot. Bonds4

About 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-propylbenzimidazole

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-propylbenzimidazole (PubChem CID 121431106) has the molecular formula C43H34N2 and a molecular weight of 578.76 g/mol. Its IUPAC name is 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-propylbenzimidazole.

Molecular Properties

Compound Name1-[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-propylbenzimidazole
PubChem CID121431106
Molecular FormulaC43H34N2
Molecular Weight578.76 g/mol
Exact Mass578.27
IUPAC Name1-[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-propylbenzimidazole
SMILESCCCc1nc2ccccc2n1-c1ccc(-c2ccc3c4c(ccc3c2)-c2c(c3ccccc3c3ccccc23)C4(C)C)cc1
InChIInChI=1S/C43H34N2/c1-4-11-39-44-37-16-9-10-17-38(37)45(39)30-22-18-27(19-23-30)28-20-24-31-29(26-28)21-25-36-40-34-14-7-5-12-32(34)33-13-6-8-15-35(33)42(40)43(2,3)41(31)36/h5-10,12-26H,4,11H2,1-3H3
InChIKeyIGAOOPYSWBZACT-UHFFFAOYSA-N
XLogP11.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.76
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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-propylbenzimidazole with MolForge

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Related Compounds

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
1-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-2-propylbenzimidazole
CID 87412328
2-ethyl-1-(3-spiro[fluorene-9,25'-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-dodecaene]-20'-ylphenyl)benzimidazole
CID 145353229
3-[10-[4-(25,25-dimethyl-5-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]anthracen-9-yl]-9-phenylcarbazole
CID 121431052
2-propyl-1-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)benzimidazole
CID 137493062
2-[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]-4-phenylquinazoline
CID 121431142
4-[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-phenyl-6-(4-phenylphenyl)pyrimidine
CID 121431110
2-ethyl-1-[4-[3-[4-[4-[5-[10-[4-(2-ethylbenzimidazol-1-yl)phenyl]-2-naphthalen-1-ylanthracen-9-yl]naphthalen-2-yl]phenyl]phenyl]-10-naphthalen-1-ylanthracen-9-yl]phenyl]benzimidazole
CID 167191942
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
2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166043045
5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenyl-2-propylbenzimidazole
CID 58898406
25,25-dimethyl-20-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]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-dodecaene
CID 140725341

Frequently Asked Questions

What is the IUPAC name of 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-propylbenzimidazole?
The IUPAC name of 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-propylbenzimidazole (CID 121431106) is 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-propylbenzimidazole.
What is the SMILES notation for 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-propylbenzimidazole?
The canonical SMILES for 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-propylbenzimidazole is CCCc1nc2ccccc2n1-c1ccc(-c2ccc3c4c(ccc3c2)-c2c(c3ccccc3c3ccccc23)C4(C)C)cc1.
What is the InChIKey of 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-propylbenzimidazole?
The InChIKey is IGAOOPYSWBZACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N2/c1-4-11-39-44-37-16-9-10-17-38(37)45(39)30-22-18-27(19-23-30)28-20-24-31-29(26-28)21-25-36-40-34-14-7-5-12-32(34)33-13-6-8-15-35(33)42(40)43(2,3)41(31)36/h5-10,12-26H,4,11H2,1-3H3.
What are the key properties of 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-propylbenzimidazole?
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-propylbenzimidazole has a molecular weight of 578.76 g/mol, XLogP of 11.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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-propylbenzimidazole is sourced from PubChem (CID 121431106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).