1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene

C36H52 — CID 635514

IUPAC1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene
SMILESCc1cc2ccccc2c2c1CC1CCC3C(CCC4(C)C(C(C)CCCC(C)C)CCC34)C1(C)C2
InChIInChI=1S/C36H52/c1-23(2)10-9-11-24(3)32-16-17-33-29-15-14-27-21-30-25(4)20-26-12-7-8-13-28(26)31(30)22-36(27,6)34(29)18-19-35(32,33)5/h7-8,12-13,20,23-24,27,29,32-34H,9-11,14-19,21-22H2,1-6H3
InChIKeyDCHCPAFARPOXHS-UHFFFAOYSA-N
MW484.81 g/mol
LogP10.18
Rot. Bonds5

About 1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene

1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene (PubChem CID 635514) has the molecular formula C36H52 and a molecular weight of 484.81 g/mol. Its IUPAC name is 1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene
PubChem CID635514
Molecular FormulaC36H52
Molecular Weight484.81 g/mol
Exact Mass484.41
IUPAC Name1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene
SMILESCc1cc2ccccc2c2c1CC1CCC3C(CCC4(C)C(C(C)CCCC(C)C)CCC34)C1(C)C2
InChIInChI=1S/C36H52/c1-23(2)10-9-11-24(3)32-16-17-33-29-15-14-27-21-30-25(4)20-26-12-7-8-13-28(26)31(30)22-36(27,6)34(29)18-19-35(32,33)5/h7-8,12-13,20,23-24,27,29,32-34H,9-11,14-19,21-22H2,1-6H3
InChIKeyDCHCPAFARPOXHS-UHFFFAOYSA-N
XLogP10.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.81
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene with MolForge

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Related Compounds

14,18-dimethyl-19-(6-methylheptan-2-yl)-11-nitrohexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene
CID 635737
14,18-dimethyl-19-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaen-10-amine
CID 635523
(3S,4S,7R,8R,11S,12R)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-29-phenyl-28-azaheptacyclo[15.12.0.03,15.04,12.07,11.018,27.019,24]nonacosa-1(17),18(27),19,21,23,25,28-heptaene
CID 122382922
1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene
CID 634847
(1S,2S,5R,6R,9S,10R,13R)-1,5,20-trimethyl-6-[(2R)-6-methylheptan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene
CID 101278582
(2Z,5S,8R,9S,10S,13R,14S,17R)-2-[hydroxy(phenyl)methylidene]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99566091
(1S,2R,5R,6R,9S,10S,13S)-1,5-dimethyl-6-[(2S)-6-methylheptan-2-yl]-20-propan-2-yl-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene
CID 11944784
(2E,10S,13R,17R)-2-benzylidene-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 134836667
(3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18,21-diazaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.020,25]nonacosa-1(17),18,20(25),21,23,26,28-heptaene
CID 11800181
(1R,2S,8S,11S,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane-4,6-dione
CID 98520062
(1S,2S,5R,6R,9S,10R,13S)-17,19-diamino-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),16,18-triene-16,18-dicarbonitrile
CID 11272003
(1S,2S,5R,6R,9S,10R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-19-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicos-15(20)-en-17-one
CID 102490450

Frequently Asked Questions

What is the IUPAC name of 1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene?
The IUPAC name of 1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene (CID 635514) is 1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene.
What is the SMILES notation for 1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene?
The canonical SMILES for 1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene is Cc1cc2ccccc2c2c1CC1CCC3C(CCC4(C)C(C(C)CCCC(C)C)CCC34)C1(C)C2.
What is the InChIKey of 1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene?
The InChIKey is DCHCPAFARPOXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52/c1-23(2)10-9-11-24(3)32-16-17-33-29-15-14-27-21-30-25(4)20-26-12-7-8-13-28(26)31(30)22-36(27,6)34(29)18-19-35(32,33)5/h7-8,12-13,20,23-24,27,29,32-34H,9-11,14-19,21-22H2,1-6H3.
What are the key properties of 1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene?
1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene has a molecular weight of 484.81 g/mol, XLogP of 10.18, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene is sourced from PubChem (CID 635514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).