2-[2-methyl-14-(2-phenylphenyl)-18-octacyclo[26.3.1.19,13.02,10.03,8.012,21.015,20.022,27]tritriaconta-1(31),3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(32),29-hexadecaenyl]-1,3-benzothiazole

C53H33NS — CID 89092240

IUPAC2-[2-methyl-14-(2-phenylphenyl)-18-octacyclo[26.3.1.19,13.02,10.03,8.012,21.015,20.022,27]tritriaconta-1(31),3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(32),29-hexadecaenyl]-1,3-benzothiazole
SMILESCC12c3cccc(c3)-c3ccccc3-c3c4cc(-c5nc6ccccc6s5)ccc4c(-c4ccccc4-c4ccccc4)c4cc(c1cc34)-c1ccccc12
InChIInChI=1S/C53H33NS/c1-53-35-17-13-16-33(28-35)37-19-6-8-22-40(37)51-43-29-34(52-54-48-24-11-12-25-49(48)55-52)26-27-41(43)50(39-21-7-5-18-36(39)32-14-3-2-4-15-32)44-30-42(47(53)31-45(44)51)38-20-9-10-23-46(38)53/h2-31H,1H3
InChIKeyKTIRWISIGHFBNQ-UHFFFAOYSA-N
MW715.92 g/mol
LogP14.59
Rot. Bonds3

About 2-[2-methyl-14-(2-phenylphenyl)-18-octacyclo[26.3.1.19,13.02,10.03,8.012,21.015,20.022,27]tritriaconta-1(31),3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(32),29-hexadecaenyl]-1,3-benzothiazole

2-[2-methyl-14-(2-phenylphenyl)-18-octacyclo[26.3.1.19,13.02,10.03,8.012,21.015,20.022,27]tritriaconta-1(31),3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(32),29-hexadecaenyl]-1,3-benzothiazole (PubChem CID 89092240) has the molecular formula C53H33NS and a molecular weight of 715.92 g/mol. Its IUPAC name is 2-[2-methyl-14-(2-phenylphenyl)-18-octacyclo[26.3.1.19,13.02,10.03,8.012,21.015,20.022,27]tritriaconta-1(31),3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(32),29-hexadecaenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-methyl-14-(2-phenylphenyl)-18-octacyclo[26.3.1.19,13.02,10.03,8.012,21.015,20.022,27]tritriaconta-1(31),3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(32),29-hexadecaenyl]-1,3-benzothiazole
PubChem CID89092240
Molecular FormulaC53H33NS
Molecular Weight715.92 g/mol
Exact Mass715.23
IUPAC Name2-[2-methyl-14-(2-phenylphenyl)-18-octacyclo[26.3.1.19,13.02,10.03,8.012,21.015,20.022,27]tritriaconta-1(31),3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(32),29-hexadecaenyl]-1,3-benzothiazole
SMILESCC12c3cccc(c3)-c3ccccc3-c3c4cc(-c5nc6ccccc6s5)ccc4c(-c4ccccc4-c4ccccc4)c4cc(c1cc34)-c1ccccc12
InChIInChI=1S/C53H33NS/c1-53-35-17-13-16-33(28-35)37-19-6-8-22-40(37)51-43-29-34(52-54-48-24-11-12-25-49(48)55-52)26-27-41(43)50(39-21-7-5-18-36(39)32-14-3-2-4-15-32)44-30-42(47(53)31-45(44)51)38-20-9-10-23-46(38)53/h2-31H,1H3
InChIKeyKTIRWISIGHFBNQ-UHFFFAOYSA-N
XLogP14.59
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.92
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[2-methyl-14-(2-phenylphenyl)-18-octacyclo[26.3.1.19,13.02,10.03,8.012,21.015,20.022,27]tritriaconta-1(31),3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(32),29-hexadecaenyl]-1,3-benzothiazole with MolForge

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Related Compounds

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
2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1,3-benzothiazole
CID 59196632
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(9),5,12,14,16,18,20-nonaenyl]-1,3-benzothiazole
CID 88901404
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-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole
CID 59194788
12,26-dimethyl-2,12,16,26-tetraphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6,8,10,14,16,18,20,22,24,27-tridecaene
CID 58142476
2-[3-(1,3-benzothiazol-2-yl)-5-[3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164986680
2-(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)-1,3-benzothiazole
CID 58411739
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
2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole
CID 59194958
4-(3-dibenzothiophen-2-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171603184
2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole
CID 142722326

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-14-(2-phenylphenyl)-18-octacyclo[26.3.1.19,13.02,10.03,8.012,21.015,20.022,27]tritriaconta-1(31),3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(32),29-hexadecaenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-methyl-14-(2-phenylphenyl)-18-octacyclo[26.3.1.19,13.02,10.03,8.012,21.015,20.022,27]tritriaconta-1(31),3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(32),29-hexadecaenyl]-1,3-benzothiazole (CID 89092240) is 2-[2-methyl-14-(2-phenylphenyl)-18-octacyclo[26.3.1.19,13.02,10.03,8.012,21.015,20.022,27]tritriaconta-1(31),3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(32),29-hexadecaenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-methyl-14-(2-phenylphenyl)-18-octacyclo[26.3.1.19,13.02,10.03,8.012,21.015,20.022,27]tritriaconta-1(31),3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(32),29-hexadecaenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-methyl-14-(2-phenylphenyl)-18-octacyclo[26.3.1.19,13.02,10.03,8.012,21.015,20.022,27]tritriaconta-1(31),3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(32),29-hexadecaenyl]-1,3-benzothiazole is CC12c3cccc(c3)-c3ccccc3-c3c4cc(-c5nc6ccccc6s5)ccc4c(-c4ccccc4-c4ccccc4)c4cc(c1cc34)-c1ccccc12.
What is the InChIKey of 2-[2-methyl-14-(2-phenylphenyl)-18-octacyclo[26.3.1.19,13.02,10.03,8.012,21.015,20.022,27]tritriaconta-1(31),3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(32),29-hexadecaenyl]-1,3-benzothiazole?
The InChIKey is KTIRWISIGHFBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33NS/c1-53-35-17-13-16-33(28-35)37-19-6-8-22-40(37)51-43-29-34(52-54-48-24-11-12-25-49(48)55-52)26-27-41(43)50(39-21-7-5-18-36(39)32-14-3-2-4-15-32)44-30-42(47(53)31-45(44)51)38-20-9-10-23-46(38)53/h2-31H,1H3.
What are the key properties of 2-[2-methyl-14-(2-phenylphenyl)-18-octacyclo[26.3.1.19,13.02,10.03,8.012,21.015,20.022,27]tritriaconta-1(31),3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(32),29-hexadecaenyl]-1,3-benzothiazole?
2-[2-methyl-14-(2-phenylphenyl)-18-octacyclo[26.3.1.19,13.02,10.03,8.012,21.015,20.022,27]tritriaconta-1(31),3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(32),29-hexadecaenyl]-1,3-benzothiazole has a molecular weight of 715.92 g/mol, XLogP of 14.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-14-(2-phenylphenyl)-18-octacyclo[26.3.1.19,13.02,10.03,8.012,21.015,20.022,27]tritriaconta-1(31),3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(32),29-hexadecaenyl]-1,3-benzothiazole is sourced from PubChem (CID 89092240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).