2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole

C47H36N2S2 — CID 59413419

IUPAC2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole
SMILESCC1(C)c2cc(-c3nc4ccccc4s3)ccc2-c2cc3c(cc21)-c1cc2c(cc1C3(C)C)-c1ccc(-c3nc4ccccc4s3)cc1C2(C)C
InChIInChI=1S/C47H36N2S2/c1-45(2)33-19-25(43-48-39-11-7-9-13-41(39)50-43)15-17-27(33)29-21-37-31(23-35(29)45)32-24-36-30(22-38(32)47(37,5)6)28-18-16-26(20-34(28)46(36,3)4)44-49-40-12-8-10-14-42(40)51-44/h7-24H,1-6H3
InChIKeySWRBDKPFNIWWIG-UHFFFAOYSA-N
MW692.95 g/mol
LogP13.16
Rot. Bonds2

About 2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole

2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole (PubChem CID 59413419) has the molecular formula C47H36N2S2 and a molecular weight of 692.95 g/mol. Its IUPAC name is 2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole
PubChem CID59413419
Molecular FormulaC47H36N2S2
Molecular Weight692.95 g/mol
Exact Mass692.23
IUPAC Name2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole
SMILESCC1(C)c2cc(-c3nc4ccccc4s3)ccc2-c2cc3c(cc21)-c1cc2c(cc1C3(C)C)-c1ccc(-c3nc4ccccc4s3)cc1C2(C)C
InChIInChI=1S/C47H36N2S2/c1-45(2)33-19-25(43-48-39-11-7-9-13-41(39)50-43)15-17-27(33)29-21-37-31(23-35(29)45)32-24-36-30(22-38(32)47(37,5)6)28-18-16-26(20-34(28)46(36,3)4)44-49-40-12-8-10-14-42(40)51-44/h7-24H,1-6H3
InChIKeySWRBDKPFNIWWIG-UHFFFAOYSA-N
XLogP13.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.95
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole with MolForge

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 166918119
2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-bis(4-methylphenyl)fluorene-2,7-diamine
CID 155473435
2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole
CID 58411825
7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-amine
CID 18368918
2-(9,9-dimethylfluoren-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole
CID 147671803
2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164804032
2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164803725
N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-[4-[4-(1,3-benzothiazol-2-yl)-N-(3-phenylphenyl)anilino]phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 155473393
2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole
CID 139660511
CID 122498145
CID 122498145
2-[4-(10,10-dimethyl-14-phenanthren-9-yl-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]-1,3-benzothiazole
CID 58411783
2-[3-(1,3-benzothiazol-2-yl)-5-[4-(9,9-dimethylfluoren-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 176740346

Frequently Asked Questions

What is the IUPAC name of 2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole?
The IUPAC name of 2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole (CID 59413419) is 2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole is CC1(C)c2cc(-c3nc4ccccc4s3)ccc2-c2cc3c(cc21)-c1cc2c(cc1C3(C)C)-c1ccc(-c3nc4ccccc4s3)cc1C2(C)C.
What is the InChIKey of 2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole?
The InChIKey is SWRBDKPFNIWWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N2S2/c1-45(2)33-19-25(43-48-39-11-7-9-13-41(39)50-43)15-17-27(33)29-21-37-31(23-35(29)45)32-24-36-30(22-38(32)47(37,5)6)28-18-16-26(20-34(28)46(36,3)4)44-49-40-12-8-10-14-42(40)51-44/h7-24H,1-6H3.
What are the key properties of 2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole?
2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole has a molecular weight of 692.95 g/mol, XLogP of 13.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole is sourced from PubChem (CID 59413419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).