5-(2,4-dimethylphenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene

C36H26OS — CID 91237568

IUPAC5-(2,4-dimethylphenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene
SMILESCc1ccc(C2(c3ccccc3)C=CC3=CC4=C5OC=CC=C5C5C(=C4C3=C2)Sc2ccccc25)c(C)c1
InChIInChI=1S/C36H26OS/c1-22-14-15-30(23(2)19-22)36(25-9-4-3-5-10-25)17-16-24-20-28-33(29(24)21-36)35-32(27-12-8-18-37-34(27)28)26-11-6-7-13-31(26)38-35/h3-21,32H,1-2H3
InChIKeyFSLCYKCAZIFOSE-UHFFFAOYSA-N
MW506.67 g/mol
LogP8.91
Rot. Bonds2

About 5-(2,4-dimethylphenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene

5-(2,4-dimethylphenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene (PubChem CID 91237568) has the molecular formula C36H26OS and a molecular weight of 506.67 g/mol. Its IUPAC name is 5-(2,4-dimethylphenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene.

Molecular Properties

Compound Name5-(2,4-dimethylphenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene
PubChem CID91237568
Molecular FormulaC36H26OS
Molecular Weight506.67 g/mol
Exact Mass506.17
IUPAC Name5-(2,4-dimethylphenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene
SMILESCc1ccc(C2(c3ccccc3)C=CC3=CC4=C5OC=CC=C5C5C(=C4C3=C2)Sc2ccccc25)c(C)c1
InChIInChI=1S/C36H26OS/c1-22-14-15-30(23(2)19-22)36(25-9-4-3-5-10-25)17-16-24-20-28-33(29(24)21-36)35-32(27-12-8-18-37-34(27)28)26-11-6-7-13-31(26)38-35/h3-21,32H,1-2H3
InChIKeyFSLCYKCAZIFOSE-UHFFFAOYSA-N
XLogP8.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(2,4-dimethylphenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene with MolForge

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Related Compounds

5-(2-Fluorophenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene
CID 91313664
(3Z)-6-[(2-buta-1,3-dien-2-ylphenyl)sulfanylmethyl]-4,4,5-trimethyl-3-[(E)-2-(4-triphenylen-2-ylphenyl)but-2-enylidene]pyran
CID 126729221
acetylene;ethane;6-[5-[3-[1-[(Z)-pent-3-enyl]-3,3-diphenylinden-5-yl]-4-phenylsulfanylcyclohexa-1,5-dien-1-yl]-2-[(7E,9Z)-2,5,6,11-tetrahydro-1H-benzo[9]annulen-7-yl]phenyl]-3,4,5a,6-tetrahydrodibenzofuran
CID 145190111
2-(2,6-Dimethylphenyl)sulfanyl-1',1'-diethyl-3-methoxyspiro[4a,11c-dihydrobenzo[c]fluorene-7,4'-cyclohexane]-5-ol
CID 149112554
16-[2-(2,3-Dihydrodibenzothiophen-4-yl)-2-(9,9-dimethyl-1,4b,5,9a-tetrahydrofluoren-2-yl)ethyl]-10-(9,9-dimethylfluoren-2-yl)-12-oxapentacyclo[9.7.0.02,4.03,9.013,18]octadeca-1(11),5,7,9,14,16-hexaene
CID 170028702
5-[4-[2-(2-Adamantyl)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
CID 176725830
6-[5-[3-[1-[(Z)-pent-3-enyl]-3,3-diphenylinden-5-yl]-4-phenylsulfanylcyclohexa-1,5-dien-1-yl]-2-[(7E,9Z)-2,5,6,11-tetrahydro-1H-benzo[9]annulen-7-yl]phenyl]-3,4,5a,6-tetrahydrodibenzofuran
CID 145190112

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene?
The IUPAC name of 5-(2,4-dimethylphenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene (CID 91237568) is 5-(2,4-dimethylphenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene.
What is the SMILES notation for 5-(2,4-dimethylphenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene?
The canonical SMILES for 5-(2,4-dimethylphenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene is Cc1ccc(C2(c3ccccc3)C=CC3=CC4=C5OC=CC=C5C5C(=C4C3=C2)Sc2ccccc25)c(C)c1.
What is the InChIKey of 5-(2,4-dimethylphenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene?
The InChIKey is FSLCYKCAZIFOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26OS/c1-22-14-15-30(23(2)19-22)36(25-9-4-3-5-10-25)17-16-24-20-28-33(29(24)21-36)35-32(27-12-8-18-37-34(27)28)26-11-6-7-13-31(26)38-35/h3-21,32H,1-2H3.
What are the key properties of 5-(2,4-dimethylphenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene?
5-(2,4-dimethylphenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene has a molecular weight of 506.67 g/mol, XLogP of 8.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene is sourced from PubChem (CID 91237568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).