5-[(8Z)-26,26-dimethyl-22-thiaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-1,2-diphenylbenzimidazole

C54H38N2S — CID 138495896

IUPAC5-[(8Z)-26,26-dimethyl-22-thiaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-1,2-diphenylbenzimidazole
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)Sc1ccccc1-c1ccccc1/C=C\c1ccc(-c2ccc4c(c2)nc(-c2ccccc2)n4-c2ccccc2)cc1-3
InChIInChI=1S/C54H38N2S/c1-54(2)47-23-13-11-21-42(47)45-33-46-44-31-38(39-29-30-50-49(32-39)55-53(37-16-5-3-6-17-37)56(50)40-18-7-4-8-19-40)28-27-36(44)26-25-35-15-9-10-20-41(35)43-22-12-14-24-51(43)57-52(46)34-48(45)54/h3-34H,1-2H3/b26-25-
InChIKeyFOYIDAYEKONHAS-QPLCGJKRSA-N
MW746.98 g/mol
LogP14.63
Rot. Bonds3

About 5-[(8Z)-26,26-dimethyl-22-thiaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-1,2-diphenylbenzimidazole

5-[(8Z)-26,26-dimethyl-22-thiaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-1,2-diphenylbenzimidazole (PubChem CID 138495896) has the molecular formula C54H38N2S and a molecular weight of 746.98 g/mol. Its IUPAC name is 5-[(8Z)-26,26-dimethyl-22-thiaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-1,2-diphenylbenzimidazole.

Molecular Properties

Compound Name5-[(8Z)-26,26-dimethyl-22-thiaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-1,2-diphenylbenzimidazole
PubChem CID138495896
Molecular FormulaC54H38N2S
Molecular Weight746.98 g/mol
Exact Mass746.28
IUPAC Name5-[(8Z)-26,26-dimethyl-22-thiaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-1,2-diphenylbenzimidazole
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)Sc1ccccc1-c1ccccc1/C=C\c1ccc(-c2ccc4c(c2)nc(-c2ccccc2)n4-c2ccccc2)cc1-3
InChIInChI=1S/C54H38N2S/c1-54(2)47-23-13-11-21-42(47)45-33-46-44-31-38(39-29-30-50-49(32-39)55-53(37-16-5-3-6-17-37)56(50)40-18-7-4-8-19-40)28-27-36(44)26-25-35-15-9-10-20-41(35)43-22-12-14-24-51(43)57-52(46)34-48(45)54/h3-34H,1-2H3/b26-25-
InChIKeyFOYIDAYEKONHAS-QPLCGJKRSA-N
XLogP14.63
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.98
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(8Z)-26,26-dimethyl-22-thiaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-1,2-diphenylbenzimidazole with MolForge

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Related Compounds

1,2-diphenyl-5-(26-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)benzimidazole
CID 134571968
5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole
CID 164783790
5-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-5-(1,2-diphenylbenzimidazol-5-yl)phenyl]-1,2-diphenylbenzimidazole
CID 164783517
5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole
CID 129192558
1-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylbenzimidazole
CID 143828968
2-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]-1-phenylbenzimidazole
CID 143828986
1,2-diphenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylbenzimidazole
CID 137494282
2-[4-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]phenyl]-1-phenylbenzimidazole
CID 58411797
2-[4-[10,10-dimethyl-14-[4-(1-phenylbenzimidazol-2-yl)phenyl]-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole
CID 58411901
6,8-bis(9,9-dimethylfluoren-2-yl)-2,4-bis(1,2-diphenylbenzimidazol-5-yl)quinazoline;6,8-bis(9,9-dimethylfluoren-2-yl)-2,4-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]quinazoline;6,8-bis(9,9-dimethylfluoren-2-yl)-2,4-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinazoline
CID 160851371
2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole
CID 58411752
2-(9,9-dimethylfluoren-4-yl)-4-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]quinazoline
CID 135298558

Frequently Asked Questions

What is the IUPAC name of 5-[(8Z)-26,26-dimethyl-22-thiaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-1,2-diphenylbenzimidazole?
The IUPAC name of 5-[(8Z)-26,26-dimethyl-22-thiaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-1,2-diphenylbenzimidazole (CID 138495896) is 5-[(8Z)-26,26-dimethyl-22-thiaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-1,2-diphenylbenzimidazole.
What is the SMILES notation for 5-[(8Z)-26,26-dimethyl-22-thiaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-1,2-diphenylbenzimidazole?
The canonical SMILES for 5-[(8Z)-26,26-dimethyl-22-thiaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-1,2-diphenylbenzimidazole is CC1(C)c2ccccc2-c2cc3c(cc21)Sc1ccccc1-c1ccccc1/C=C\c1ccc(-c2ccc4c(c2)nc(-c2ccccc2)n4-c2ccccc2)cc1-3.
What is the InChIKey of 5-[(8Z)-26,26-dimethyl-22-thiaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-1,2-diphenylbenzimidazole?
The InChIKey is FOYIDAYEKONHAS-QPLCGJKRSA-N. The full InChI is InChI=1S/C54H38N2S/c1-54(2)47-23-13-11-21-42(47)45-33-46-44-31-38(39-29-30-50-49(32-39)55-53(37-16-5-3-6-17-37)56(50)40-18-7-4-8-19-40)28-27-36(44)26-25-35-15-9-10-20-41(35)43-22-12-14-24-51(43)57-52(46)34-48(45)54/h3-34H,1-2H3/b26-25-.
What are the key properties of 5-[(8Z)-26,26-dimethyl-22-thiaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-1,2-diphenylbenzimidazole?
5-[(8Z)-26,26-dimethyl-22-thiaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-1,2-diphenylbenzimidazole has a molecular weight of 746.98 g/mol, XLogP of 14.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8Z)-26,26-dimethyl-22-thiaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-1,2-diphenylbenzimidazole is sourced from PubChem (CID 138495896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).