12,12-dimethyl-9-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),4,6,9,14,17,19-octaene

C43H42 — CID 91511515

IUPAC12,12-dimethyl-9-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),4,6,9,14,17,19-octaene
SMILESCC1(C)C2=C(C3=C1C=C(C1=CC4=C(C=C(C5=CC6=C(C=CCC6)CC5)CC4)CC1)C1C=CC=CC31)C1C=CC=CC1C=C2
InChIInChI=1S/C43H42/c1-43(2)39-22-21-28-10-5-6-12-35(28)41(39)42-37-14-8-7-13-36(37)38(26-40(42)43)34-20-19-32-24-31(17-18-33(32)25-34)30-16-15-27-9-3-4-11-29(27)23-30/h3,5-10,12-14,21-26,28,35-37H,4,11,15-20H2,1-2H3
InChIKeyXKCDLLGGMRNWMA-UHFFFAOYSA-N
MW558.81 g/mol
LogP10.95
Rot. Bonds2

About 12,12-dimethyl-9-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),4,6,9,14,17,19-octaene

12,12-dimethyl-9-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),4,6,9,14,17,19-octaene (PubChem CID 91511515) has the molecular formula C43H42 and a molecular weight of 558.81 g/mol. Its IUPAC name is 12,12-dimethyl-9-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),4,6,9,14,17,19-octaene.

Molecular Properties

Compound Name12,12-dimethyl-9-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),4,6,9,14,17,19-octaene
PubChem CID91511515
Molecular FormulaC43H42
Molecular Weight558.81 g/mol
Exact Mass558.33
IUPAC Name12,12-dimethyl-9-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),4,6,9,14,17,19-octaene
SMILESCC1(C)C2=C(C3=C1C=C(C1=CC4=C(C=C(C5=CC6=C(C=CCC6)CC5)CC4)CC1)C1C=CC=CC31)C1C=CC=CC1C=C2
InChIInChI=1S/C43H42/c1-43(2)39-22-21-28-10-5-6-12-35(28)41(39)42-37-14-8-7-13-36(37)38(26-40(42)43)34-20-19-32-24-31(17-18-33(32)25-34)30-16-15-27-9-3-4-11-29(27)23-30/h3,5-10,12-14,21-26,28,35-37H,4,11,15-20H2,1-2H3
InChIKeyXKCDLLGGMRNWMA-UHFFFAOYSA-N
XLogP10.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.81
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 12,12-dimethyl-9-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),4,6,9,14,17,19-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-9-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),4,6,9,14,17,19-octaene?
The IUPAC name of 12,12-dimethyl-9-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),4,6,9,14,17,19-octaene (CID 91511515) is 12,12-dimethyl-9-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),4,6,9,14,17,19-octaene.
What is the SMILES notation for 12,12-dimethyl-9-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),4,6,9,14,17,19-octaene?
The canonical SMILES for 12,12-dimethyl-9-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),4,6,9,14,17,19-octaene is CC1(C)C2=C(C3=C1C=C(C1=CC4=C(C=C(C5=CC6=C(C=CCC6)CC5)CC4)CC1)C1C=CC=CC31)C1C=CC=CC1C=C2.
What is the InChIKey of 12,12-dimethyl-9-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),4,6,9,14,17,19-octaene?
The InChIKey is XKCDLLGGMRNWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42/c1-43(2)39-22-21-28-10-5-6-12-35(28)41(39)42-37-14-8-7-13-36(37)38(26-40(42)43)34-20-19-32-24-31(17-18-33(32)25-34)30-16-15-27-9-3-4-11-29(27)23-30/h3,5-10,12-14,21-26,28,35-37H,4,11,15-20H2,1-2H3.
What are the key properties of 12,12-dimethyl-9-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),4,6,9,14,17,19-octaene?
12,12-dimethyl-9-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),4,6,9,14,17,19-octaene has a molecular weight of 558.81 g/mol, XLogP of 10.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-9-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),4,6,9,14,17,19-octaene is sourced from PubChem (CID 91511515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).