2-(3,5-dimethyl-4-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylphenyl)-1,3-benzothiazole

C50H31NS — CID 166026047

IUPAC2-(3,5-dimethyl-4-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylphenyl)-1,3-benzothiazole
SMILESCc1cc(-c2nc3ccccc3s2)cc(C)c1-c1c2c(cc3c1-c1ccccc1C31c3ccccc3-c3ccccc31)-c1cccc3cccc-2c13
InChIInChI=1S/C50H31NS/c1-28-25-31(49-51-42-23-9-10-24-43(42)52-49)26-29(2)44(28)48-46-36-19-12-14-30-13-11-18-34(45(30)36)37(46)27-41-47(48)35-17-5-8-22-40(35)50(41)38-20-6-3-15-32(38)33-16-4-7-21-39(33)50/h3-27H,1-2H3
InChIKeyGBHJPHCMPJBZFK-UHFFFAOYSA-N
MW677.87 g/mol
LogP13.39
Rot. Bonds2

About 2-(3,5-dimethyl-4-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylphenyl)-1,3-benzothiazole

2-(3,5-dimethyl-4-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylphenyl)-1,3-benzothiazole (PubChem CID 166026047) has the molecular formula C50H31NS and a molecular weight of 677.87 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylphenyl)-1,3-benzothiazole
PubChem CID166026047
Molecular FormulaC50H31NS
Molecular Weight677.87 g/mol
Exact Mass677.22
IUPAC Name2-(3,5-dimethyl-4-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylphenyl)-1,3-benzothiazole
SMILESCc1cc(-c2nc3ccccc3s2)cc(C)c1-c1c2c(cc3c1-c1ccccc1C31c3ccccc3-c3ccccc31)-c1cccc3cccc-2c13
InChIInChI=1S/C50H31NS/c1-28-25-31(49-51-42-23-9-10-24-43(42)52-49)26-29(2)44(28)48-46-36-19-12-14-30-13-11-18-34(45(30)36)37(46)27-41-47(48)35-17-5-8-22-40(35)50(41)38-20-6-3-15-32(38)33-16-4-7-21-39(33)50/h3-27H,1-2H3
InChIKeyGBHJPHCMPJBZFK-UHFFFAOYSA-N
XLogP13.39
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.87
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3,5-dimethyl-4-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylphenyl)-1,3-benzothiazole with MolForge

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Related Compounds

CID 122498145
CID 122498145
4-phenyl-2-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylquinazoline
CID 166026093
2,4-diphenyl-6-(2-phenylspiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-yl)-1,3,5-triazine
CID 166026039
3-[3-[3-(3-pyridin-3-ylphenyl)-5-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylphenyl]phenyl]pyridine
CID 166026078
2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole
CID 164783626
8-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylquinoline
CID 166026095
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
3-pyridin-4-yl-5-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylpyridine
CID 166026055
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
2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole
CID 102455086
spiro[26,27-dithiaheptacyclo[21.2.1.110,13.05,25.06,11.012,17.019,24]heptacosa-1,3,5(25),6(11),7,9,12(17),13,15,19(24),20,22-dodecaene-18,9'-fluorene]
CID 122522373
2-[3-(1,3-benzothiazol-2-yl)-5-[4-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164783470

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylphenyl)-1,3-benzothiazole?
The IUPAC name of 2-(3,5-dimethyl-4-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylphenyl)-1,3-benzothiazole (CID 166026047) is 2-(3,5-dimethyl-4-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylphenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3,5-dimethyl-4-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylphenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(3,5-dimethyl-4-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylphenyl)-1,3-benzothiazole is Cc1cc(-c2nc3ccccc3s2)cc(C)c1-c1c2c(cc3c1-c1ccccc1C31c3ccccc3-c3ccccc31)-c1cccc3cccc-2c13.
What is the InChIKey of 2-(3,5-dimethyl-4-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylphenyl)-1,3-benzothiazole?
The InChIKey is GBHJPHCMPJBZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NS/c1-28-25-31(49-51-42-23-9-10-24-43(42)52-49)26-29(2)44(28)48-46-36-19-12-14-30-13-11-18-34(45(30)36)37(46)27-41-47(48)35-17-5-8-22-40(35)50(41)38-20-6-3-15-32(38)33-16-4-7-21-39(33)50/h3-27H,1-2H3.
What are the key properties of 2-(3,5-dimethyl-4-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylphenyl)-1,3-benzothiazole?
2-(3,5-dimethyl-4-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylphenyl)-1,3-benzothiazole has a molecular weight of 677.87 g/mol, XLogP of 13.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylphenyl)-1,3-benzothiazole is sourced from PubChem (CID 166026047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).