18-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C52H35NS — CID 118635410

IUPAC18-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESCC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c1c1sc3ccccc3c21
InChIInChI=1S/C52H35NS/c1-51(2)40-25-13-10-22-37(40)45-46-39-24-12-16-28-44(39)54-50(46)49-47(48(45)51)38-23-11-15-27-43(38)53(49)34-29-30-36-35-21-9-14-26-41(35)52(42(36)31-34,32-17-5-3-6-18-32)33-19-7-4-8-20-33/h3-31H,1-2H3
InChIKeyWSIPJQMWKJPIED-UHFFFAOYSA-N
MW705.93 g/mol
LogP13.82
Rot. Bonds3

About 18-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

18-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 118635410) has the molecular formula C52H35NS and a molecular weight of 705.93 g/mol. Its IUPAC name is 18-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

Compound Name18-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
PubChem CID118635410
Molecular FormulaC52H35NS
Molecular Weight705.93 g/mol
Exact Mass705.25
IUPAC Name18-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESCC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c1c1sc3ccccc3c21
InChIInChI=1S/C52H35NS/c1-51(2)40-25-13-10-22-37(40)45-46-39-24-12-16-28-44(39)54-50(46)49-47(48(45)51)38-23-11-15-27-43(38)53(49)34-29-30-36-35-21-9-14-26-41(35)52(42(36)31-34,32-17-5-3-6-18-32)33-19-7-4-8-20-33/h3-31H,1-2H3
InChIKeyWSIPJQMWKJPIED-UHFFFAOYSA-N
XLogP13.82
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.93
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 18-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene with MolForge

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Related Compounds

25-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9,9-dimethyl-21-phenyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 118634488
9-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635692
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634836
9,9-dimethyl-N-(4-phenylphenyl)-N-[4-[12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazol-6-yl]phenyl]fluoren-2-amine;9,9-diphenyl-N-(4-phenylphenyl)-N-[4-[12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazol-6-yl]phenyl]fluoren-2-amine
CID 157394315
21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634678
18-(9,9'-spirobi[fluorene]-2-yl)-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 138640710
21-(9,9'-spirobi[fluorene]-2-yl)-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 138639353
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-dimethyl-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635199
7-carbazol-9-yl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9-diphenylfluoren-4-yl)-9,9-dimethylfluoren-2-amine
CID 135193232
7-carbazol-9-yl-N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-4-yl)-9,9-dimethylfluoren-2-amine
CID 135193235
9-(6-carbazol-9-ylnaphthalen-2-yl)carbazole;9-[4-[9-(4-carbazol-9-ylphenyl)fluoren-9-yl]phenyl]carbazole;9-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)carbazole;9-[6,10-di(carbazol-9-yl)triphenylen-2-yl]carbazole;12-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole;12-naphthalen-2-yl-[1]benzothiolo[2,3-a]carbazole;9-[4-(9-phenylfluoren-9-yl)phenyl]carbazole;9-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazole
CID 157423124
9-dibenzothiophen-2-yl-18-methyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;9-dibenzothiophen-3-yl-18-methyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;9-dibenzothiophen-4-yl-18-methyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;9-(9,9-dimethylfluoren-2-yl)-18-methyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 163972851

Frequently Asked Questions

What is the IUPAC name of 18-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The IUPAC name of 18-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 118635410) is 18-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.
What is the SMILES notation for 18-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The canonical SMILES for 18-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is CC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c1c1sc3ccccc3c21.
What is the InChIKey of 18-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The InChIKey is WSIPJQMWKJPIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35NS/c1-51(2)40-25-13-10-22-37(40)45-46-39-24-12-16-28-44(39)54-50(46)49-47(48(45)51)38-23-11-15-27-43(38)53(49)34-29-30-36-35-21-9-14-26-41(35)52(42(36)31-34,32-17-5-3-6-18-32)33-19-7-4-8-20-33/h3-31H,1-2H3.
What are the key properties of 18-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
18-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 705.93 g/mol, XLogP of 13.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 118635410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).