3-[6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-12-(2-methylcyclohexa-2,4-dien-1-yl)-3,4,5,6,6a,7,11,12-octahydrochrysen-2-yl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-12-(2-methylphenyl)-1,2,4b,7,8,10b-hexahydrochrysene

C65H68 — CID 91507664

IUPAC3-[6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-12-(2-methylcyclohexa-2,4-dien-1-yl)-3,4,5,6,6a,7,11,12-octahydrochrysen-2-yl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-12-(2-methylphenyl)-1,2,4b,7,8,10b-hexahydrochrysene
SMILESCC1=CCC(C)C=C1C1CC2=C(CC(C3CC=CC=C3C)C3=C2CCC(C2=CC4=C(CC2)C(c2ccccc2C)=CC2C5=C(CCC=C5)C(C5=C(C)CCC=C5)=CC42)=C3)C2=CC=CCC21
InChIInChI=1S/C65H68/c1-39-26-27-43(5)55(32-39)61-38-64-54-31-29-44(33-56(54)60(48-21-11-8-18-42(48)4)37-62(64)52-25-15-13-23-50(52)61)45-28-30-53-57(34-45)65-36-58(46-19-9-6-16-40(46)2)49-22-12-14-24-51(49)63(65)35-59(53)47-20-10-7-17-41(47)3/h7-11,13-15,17-20,24-25,27,32-36,39,48,50,60-61,63,65H,6,12,16,21-23,26,28-31,37-38H2,1-5H3
InChIKeyIFPSHDGUMONODQ-UHFFFAOYSA-N
MW849.26 g/mol
LogP17.18
Rot. Bonds5

About 3-[6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-12-(2-methylcyclohexa-2,4-dien-1-yl)-3,4,5,6,6a,7,11,12-octahydrochrysen-2-yl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-12-(2-methylphenyl)-1,2,4b,7,8,10b-hexahydrochrysene

3-[6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-12-(2-methylcyclohexa-2,4-dien-1-yl)-3,4,5,6,6a,7,11,12-octahydrochrysen-2-yl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-12-(2-methylphenyl)-1,2,4b,7,8,10b-hexahydrochrysene (PubChem CID 91507664) has the molecular formula C65H68 and a molecular weight of 849.26 g/mol. Its IUPAC name is 3-[6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-12-(2-methylcyclohexa-2,4-dien-1-yl)-3,4,5,6,6a,7,11,12-octahydrochrysen-2-yl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-12-(2-methylphenyl)-1,2,4b,7,8,10b-hexahydrochrysene.

Molecular Properties

Compound Name3-[6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-12-(2-methylcyclohexa-2,4-dien-1-yl)-3,4,5,6,6a,7,11,12-octahydrochrysen-2-yl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-12-(2-methylphenyl)-1,2,4b,7,8,10b-hexahydrochrysene
PubChem CID91507664
Molecular FormulaC65H68
Molecular Weight849.26 g/mol
Exact Mass848.53
IUPAC Name3-[6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-12-(2-methylcyclohexa-2,4-dien-1-yl)-3,4,5,6,6a,7,11,12-octahydrochrysen-2-yl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-12-(2-methylphenyl)-1,2,4b,7,8,10b-hexahydrochrysene
SMILESCC1=CCC(C)C=C1C1CC2=C(CC(C3CC=CC=C3C)C3=C2CCC(C2=CC4=C(CC2)C(c2ccccc2C)=CC2C5=C(CCC=C5)C(C5=C(C)CCC=C5)=CC42)=C3)C2=CC=CCC21
InChIInChI=1S/C65H68/c1-39-26-27-43(5)55(32-39)61-38-64-54-31-29-44(33-56(54)60(48-21-11-8-18-42(48)4)37-62(64)52-25-15-13-23-50(52)61)45-28-30-53-57(34-45)65-36-58(46-19-9-6-16-40(46)2)49-22-12-14-24-51(49)63(65)35-59(53)47-20-10-7-17-41(47)3/h7-11,13-15,17-20,24-25,27,32-36,39,48,50,60-61,63,65H,6,12,16,21-23,26,28-31,37-38H2,1-5H3
InChIKeyIFPSHDGUMONODQ-UHFFFAOYSA-N
XLogP17.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.26
LogP ≤ 517.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-[6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-12-(2-methylcyclohexa-2,4-dien-1-yl)-3,4,5,6,6a,7,11,12-octahydrochrysen-2-yl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-12-(2-methylphenyl)-1,2,4b,7,8,10b-hexahydrochrysene with MolForge

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Related Compounds

12-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-6-(1,2-dihydrophenanthren-2-yl)-3-(3,4,5,6,9,10-hexahydrophenanthren-2-yl)-1,2,4b,10,10a,10b-hexahydrochrysene
CID 91099301
6-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-4a,9-dihydro-4H-fluorene
CID 142356061
9,10-dimethyl-1,2,8,8a-tetrahydroanthracene
CID 145498367
5-[10-[3-(4-cyclohexa-1,3-dien-1-yl-3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-4,4a,10,10a-tetrahydroanthracen-9-yl]-3,4-dihydrobenzo[a]anthracene
CID 123666596
1,4-dimethyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene
CID 144508719
6,12-bis(1,7,8,8a-tetrahydronaphthalen-1-yl)-3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-1,9a-dihydrofluoren-2-yl]-1,2,4b,10,10a,10b-hexahydrochrysene
CID 90718313
6,12-bis[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,5,12a-tetrahydrochrysene
CID 123238972
1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)-2-methylbenzene
CID 143793879
9-[12-(2,3-dihydronaphthalen-1-yl)-4a,12a-dihydrobenzo[10]annulen-5-yl]-1,2,4b,8a-tetrahydrophenanthrene
CID 123796505
29-methyl-3,19-diphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(32),2,4,6,8,10(15),11,16(34),17,19,21,23,26(31),27-tetradecaene
CID 123988637
2-(2-methylphenyl)cyclohexa-1,5-dien-1-amine
CID 167158849
1-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)benzene
CID 142604826

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-12-(2-methylcyclohexa-2,4-dien-1-yl)-3,4,5,6,6a,7,11,12-octahydrochrysen-2-yl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-12-(2-methylphenyl)-1,2,4b,7,8,10b-hexahydrochrysene?
The IUPAC name of 3-[6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-12-(2-methylcyclohexa-2,4-dien-1-yl)-3,4,5,6,6a,7,11,12-octahydrochrysen-2-yl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-12-(2-methylphenyl)-1,2,4b,7,8,10b-hexahydrochrysene (CID 91507664) is 3-[6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-12-(2-methylcyclohexa-2,4-dien-1-yl)-3,4,5,6,6a,7,11,12-octahydrochrysen-2-yl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-12-(2-methylphenyl)-1,2,4b,7,8,10b-hexahydrochrysene.
What is the SMILES notation for 3-[6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-12-(2-methylcyclohexa-2,4-dien-1-yl)-3,4,5,6,6a,7,11,12-octahydrochrysen-2-yl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-12-(2-methylphenyl)-1,2,4b,7,8,10b-hexahydrochrysene?
The canonical SMILES for 3-[6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-12-(2-methylcyclohexa-2,4-dien-1-yl)-3,4,5,6,6a,7,11,12-octahydrochrysen-2-yl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-12-(2-methylphenyl)-1,2,4b,7,8,10b-hexahydrochrysene is CC1=CCC(C)C=C1C1CC2=C(CC(C3CC=CC=C3C)C3=C2CCC(C2=CC4=C(CC2)C(c2ccccc2C)=CC2C5=C(CCC=C5)C(C5=C(C)CCC=C5)=CC42)=C3)C2=CC=CCC21.
What is the InChIKey of 3-[6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-12-(2-methylcyclohexa-2,4-dien-1-yl)-3,4,5,6,6a,7,11,12-octahydrochrysen-2-yl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-12-(2-methylphenyl)-1,2,4b,7,8,10b-hexahydrochrysene?
The InChIKey is IFPSHDGUMONODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H68/c1-39-26-27-43(5)55(32-39)61-38-64-54-31-29-44(33-56(54)60(48-21-11-8-18-42(48)4)37-62(64)52-25-15-13-23-50(52)61)45-28-30-53-57(34-45)65-36-58(46-19-9-6-16-40(46)2)49-22-12-14-24-51(49)63(65)35-59(53)47-20-10-7-17-41(47)3/h7-11,13-15,17-20,24-25,27,32-36,39,48,50,60-61,63,65H,6,12,16,21-23,26,28-31,37-38H2,1-5H3.
What are the key properties of 3-[6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-12-(2-methylcyclohexa-2,4-dien-1-yl)-3,4,5,6,6a,7,11,12-octahydrochrysen-2-yl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-12-(2-methylphenyl)-1,2,4b,7,8,10b-hexahydrochrysene?
3-[6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-12-(2-methylcyclohexa-2,4-dien-1-yl)-3,4,5,6,6a,7,11,12-octahydrochrysen-2-yl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-12-(2-methylphenyl)-1,2,4b,7,8,10b-hexahydrochrysene has a molecular weight of 849.26 g/mol, XLogP of 17.18, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-12-(2-methylcyclohexa-2,4-dien-1-yl)-3,4,5,6,6a,7,11,12-octahydrochrysen-2-yl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-12-(2-methylphenyl)-1,2,4b,7,8,10b-hexahydrochrysene is sourced from PubChem (CID 91507664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).