4-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C49H42S — CID 170036714

IUPAC4-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESCC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3c(-c4ccc5c(c4)-c4cccc6cccc(c46)S5)cccc32)cc1
InChIInChI=1S/C49H42S/c1-47(2,3)33-21-25-35(26-22-33)49(36-27-23-34(24-28-36)48(4,5)6)41-17-8-7-14-39(41)46-37(15-11-18-42(46)49)32-20-29-43-40(30-32)38-16-9-12-31-13-10-19-44(50-43)45(31)38/h7-30H,1-6H3
InChIKeyKSXUOVOYCCKINP-UHFFFAOYSA-N
MW662.94 g/mol
LogP13.60
Rot. Bonds3

About 4-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

4-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 170036714) has the molecular formula C49H42S and a molecular weight of 662.94 g/mol. Its IUPAC name is 4-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

Compound Name4-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
PubChem CID170036714
Molecular FormulaC49H42S
Molecular Weight662.94 g/mol
Exact Mass662.30
IUPAC Name4-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESCC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3c(-c4ccc5c(c4)-c4cccc6cccc(c46)S5)cccc32)cc1
InChIInChI=1S/C49H42S/c1-47(2,3)33-21-25-35(26-22-33)49(36-27-23-34(24-28-36)48(4,5)6)41-17-8-7-14-39(41)46-37(15-11-18-42(46)49)32-20-29-43-40(30-32)38-16-9-12-31-13-10-19-44(50-43)45(31)38/h7-30H,1-6H3
InChIKeyKSXUOVOYCCKINP-UHFFFAOYSA-N
XLogP13.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.94
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene with MolForge

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Related Compounds

4-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 177127479
4-(9-methyl-9-phenylfluoren-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170015871
4-[2-(9,9'-spirobi[fluorene]-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170031427
4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170036712
4-(2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170031425
12-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170021853
4-spiro[benzo[b]fluorene-11,9'-fluorene]-3'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170015863
9,9-bis[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-4-phenylfluorene
CID 164755528
16-spiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170016518
12-(9,9-diphenylfluoren-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170016170
5-[3-(9-phenylfluoren-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170021926
15-[3-(9-phenylfluoren-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 170021927

Frequently Asked Questions

What is the IUPAC name of 4-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The IUPAC name of 4-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 170036714) is 4-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.
What is the SMILES notation for 4-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The canonical SMILES for 4-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is CC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3c(-c4ccc5c(c4)-c4cccc6cccc(c46)S5)cccc32)cc1.
What is the InChIKey of 4-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The InChIKey is KSXUOVOYCCKINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42S/c1-47(2,3)33-21-25-35(26-22-33)49(36-27-23-34(24-28-36)48(4,5)6)41-17-8-7-14-39(41)46-37(15-11-18-42(46)49)32-20-29-43-40(30-32)38-16-9-12-31-13-10-19-44(50-43)45(31)38/h7-30H,1-6H3.
What are the key properties of 4-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
4-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 662.94 g/mol, XLogP of 13.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 170036714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).