2-ethyl-1-[3-(9-heptacyclo[24.8.0.02,11.03,8.013,18.019,24.027,32]tetratriaconta-1(26),2(11),3,5,7,9,13,15,17,19,21,23,27,29,31,33-hexadecaenyl)phenyl]benzimidazole

C49H36N2 — CID 137493077

IUPAC2-ethyl-1-[3-(9-heptacyclo[24.8.0.02,11.03,8.013,18.019,24.027,32]tetratriaconta-1(26),2(11),3,5,7,9,13,15,17,19,21,23,27,29,31,33-hexadecaenyl)phenyl]benzimidazole
SMILESCCc1nc2ccccc2n1-c1cccc(-c2cc3c(c4ccccc24)-c2ccc4ccccc4c2Cc2ccccc2-c2ccccc2C3)c1
InChIInChI=1S/C49H36N2/c1-2-48-50-46-24-11-12-25-47(46)51(48)37-18-13-17-34(29-37)44-31-36-28-33-15-4-7-20-39(33)40-21-8-5-16-35(40)30-45-38-19-6-3-14-32(38)26-27-43(45)49(36)42-23-10-9-22-41(42)44/h3-27,29,31H,2,28,30H2,1H3
InChIKeyQMKYJGVPLRXAES-UHFFFAOYSA-N
MW652.84 g/mol
LogP12.39
Rot. Bonds3

About 2-ethyl-1-[3-(9-heptacyclo[24.8.0.02,11.03,8.013,18.019,24.027,32]tetratriaconta-1(26),2(11),3,5,7,9,13,15,17,19,21,23,27,29,31,33-hexadecaenyl)phenyl]benzimidazole

2-ethyl-1-[3-(9-heptacyclo[24.8.0.02,11.03,8.013,18.019,24.027,32]tetratriaconta-1(26),2(11),3,5,7,9,13,15,17,19,21,23,27,29,31,33-hexadecaenyl)phenyl]benzimidazole (PubChem CID 137493077) has the molecular formula C49H36N2 and a molecular weight of 652.84 g/mol. Its IUPAC name is 2-ethyl-1-[3-(9-heptacyclo[24.8.0.02,11.03,8.013,18.019,24.027,32]tetratriaconta-1(26),2(11),3,5,7,9,13,15,17,19,21,23,27,29,31,33-hexadecaenyl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-ethyl-1-[3-(9-heptacyclo[24.8.0.02,11.03,8.013,18.019,24.027,32]tetratriaconta-1(26),2(11),3,5,7,9,13,15,17,19,21,23,27,29,31,33-hexadecaenyl)phenyl]benzimidazole
PubChem CID137493077
Molecular FormulaC49H36N2
Molecular Weight652.84 g/mol
Exact Mass652.29
IUPAC Name2-ethyl-1-[3-(9-heptacyclo[24.8.0.02,11.03,8.013,18.019,24.027,32]tetratriaconta-1(26),2(11),3,5,7,9,13,15,17,19,21,23,27,29,31,33-hexadecaenyl)phenyl]benzimidazole
SMILESCCc1nc2ccccc2n1-c1cccc(-c2cc3c(c4ccccc24)-c2ccc4ccccc4c2Cc2ccccc2-c2ccccc2C3)c1
InChIInChI=1S/C49H36N2/c1-2-48-50-46-24-11-12-25-47(46)51(48)37-18-13-17-34(29-37)44-31-36-28-33-15-4-7-20-39(33)40-21-8-5-16-35(40)30-45-38-19-6-3-14-32(38)26-27-43(45)49(36)42-23-10-9-22-41(42)44/h3-27,29,31H,2,28,30H2,1H3
InChIKeyQMKYJGVPLRXAES-UHFFFAOYSA-N
XLogP12.39
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-ethyl-1-[3-(9-heptacyclo[24.8.0.02,11.03,8.013,18.019,24.027,32]tetratriaconta-1(26),2(11),3,5,7,9,13,15,17,19,21,23,27,29,31,33-hexadecaenyl)phenyl]benzimidazole with MolForge

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Related Compounds

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CID 170235572
1-[3-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole
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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),16,18,20,22-dodecaene]-17'-ylphenyl)benzimidazole
CID 137492995
2-ethyl-1-[4-[3-naphthalen-1-yl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166042959
CID 174119147
CID 174119147
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
2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169070919
CID 174118896
CID 174118896
2-[3-(7,8-dihydrobenzo[c]phenanthren-5-yl)phenyl]-1-phenylbenzimidazole
CID 67991408
2-ethyl-1-[4-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole
CID 166043047
2-ethyl-1-[4-[3-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]phenyl]benzimidazole
CID 166043163
2-ethyl-1-[3-[3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenyl]benzimidazole
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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3-(9-heptacyclo[24.8.0.02,11.03,8.013,18.019,24.027,32]tetratriaconta-1(26),2(11),3,5,7,9,13,15,17,19,21,23,27,29,31,33-hexadecaenyl)phenyl]benzimidazole?
The IUPAC name of 2-ethyl-1-[3-(9-heptacyclo[24.8.0.02,11.03,8.013,18.019,24.027,32]tetratriaconta-1(26),2(11),3,5,7,9,13,15,17,19,21,23,27,29,31,33-hexadecaenyl)phenyl]benzimidazole (CID 137493077) is 2-ethyl-1-[3-(9-heptacyclo[24.8.0.02,11.03,8.013,18.019,24.027,32]tetratriaconta-1(26),2(11),3,5,7,9,13,15,17,19,21,23,27,29,31,33-hexadecaenyl)phenyl]benzimidazole.
What is the SMILES notation for 2-ethyl-1-[3-(9-heptacyclo[24.8.0.02,11.03,8.013,18.019,24.027,32]tetratriaconta-1(26),2(11),3,5,7,9,13,15,17,19,21,23,27,29,31,33-hexadecaenyl)phenyl]benzimidazole?
The canonical SMILES for 2-ethyl-1-[3-(9-heptacyclo[24.8.0.02,11.03,8.013,18.019,24.027,32]tetratriaconta-1(26),2(11),3,5,7,9,13,15,17,19,21,23,27,29,31,33-hexadecaenyl)phenyl]benzimidazole is CCc1nc2ccccc2n1-c1cccc(-c2cc3c(c4ccccc24)-c2ccc4ccccc4c2Cc2ccccc2-c2ccccc2C3)c1.
What is the InChIKey of 2-ethyl-1-[3-(9-heptacyclo[24.8.0.02,11.03,8.013,18.019,24.027,32]tetratriaconta-1(26),2(11),3,5,7,9,13,15,17,19,21,23,27,29,31,33-hexadecaenyl)phenyl]benzimidazole?
The InChIKey is QMKYJGVPLRXAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N2/c1-2-48-50-46-24-11-12-25-47(46)51(48)37-18-13-17-34(29-37)44-31-36-28-33-15-4-7-20-39(33)40-21-8-5-16-35(40)30-45-38-19-6-3-14-32(38)26-27-43(45)49(36)42-23-10-9-22-41(42)44/h3-27,29,31H,2,28,30H2,1H3.
What are the key properties of 2-ethyl-1-[3-(9-heptacyclo[24.8.0.02,11.03,8.013,18.019,24.027,32]tetratriaconta-1(26),2(11),3,5,7,9,13,15,17,19,21,23,27,29,31,33-hexadecaenyl)phenyl]benzimidazole?
2-ethyl-1-[3-(9-heptacyclo[24.8.0.02,11.03,8.013,18.019,24.027,32]tetratriaconta-1(26),2(11),3,5,7,9,13,15,17,19,21,23,27,29,31,33-hexadecaenyl)phenyl]benzimidazole has a molecular weight of 652.84 g/mol, XLogP of 12.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[3-(9-heptacyclo[24.8.0.02,11.03,8.013,18.019,24.027,32]tetratriaconta-1(26),2(11),3,5,7,9,13,15,17,19,21,23,27,29,31,33-hexadecaenyl)phenyl]benzimidazole is sourced from PubChem (CID 137493077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).