9-methyl-12,12-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C36H28 — CID 149445168

IUPAC9-methyl-12,12-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCc1ccccc1C1(c2ccccc2C)c2ccc3ccccc3c2-c2c1cc(C)c1ccccc21
InChIInChI=1S/C36H28/c1-23-12-4-10-18-30(23)36(31-19-11-5-13-24(31)2)32-21-20-26-14-6-7-16-28(26)34(32)35-29-17-9-8-15-27(29)25(3)22-33(35)36/h4-22H,1-3H3
InChIKeyYWNSAYSLIQBQNE-UHFFFAOYSA-N
MW460.62 g/mol
LogP9.28
Rot. Bonds2

About 9-methyl-12,12-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

9-methyl-12,12-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 149445168) has the molecular formula C36H28 and a molecular weight of 460.62 g/mol. Its IUPAC name is 9-methyl-12,12-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name9-methyl-12,12-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID149445168
Molecular FormulaC36H28
Molecular Weight460.62 g/mol
Exact Mass460.22
IUPAC Name9-methyl-12,12-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCc1ccccc1C1(c2ccccc2C)c2ccc3ccccc3c2-c2c1cc(C)c1ccccc21
InChIInChI=1S/C36H28/c1-23-12-4-10-18-30(23)36(31-19-11-5-13-24(31)2)32-21-20-26-14-6-7-16-28(26)34(32)35-29-17-9-8-15-27(29)25(3)22-33(35)36/h4-22H,1-3H3
InChIKeyYWNSAYSLIQBQNE-UHFFFAOYSA-N
XLogP9.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 9-methyl-12,12-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

9-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12,15-trimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58479668
4'-methylspiro[benzo[c]fluorene-7,9'-fluorene]
CID 140792308
11-methylspiro[benzo[c]fluorene-7,9'-thioxanthene]
CID 155036548
10-ethenyl-9-methylspiro[benzo[c]fluorene-7,9'-fluorene]
CID 145353420
1'-methylspiro[benzo[c]fluorene-7,9'-fluorene]
CID 153412677
5-bromospiro[benzo[c]fluorene-7,9'-fluorene];spiro[benzo[c]fluorene-7,9'-fluorene]
CID 158615914
9'-[(3E)-penta-1,3-dien-3-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 144924442
12,12,14,14-tetramethyl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 11792273
12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethene
CID 91481070
N-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine
CID 137494931
4-phenyl-2-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylquinazoline
CID 137494166
N-(4-fluorophenyl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine
CID 137494887

Frequently Asked Questions

What is the IUPAC name of 9-methyl-12,12-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 9-methyl-12,12-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 149445168) is 9-methyl-12,12-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 9-methyl-12,12-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 9-methyl-12,12-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is Cc1ccccc1C1(c2ccccc2C)c2ccc3ccccc3c2-c2c1cc(C)c1ccccc21.
What is the InChIKey of 9-methyl-12,12-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is YWNSAYSLIQBQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28/c1-23-12-4-10-18-30(23)36(31-19-11-5-13-24(31)2)32-21-20-26-14-6-7-16-28(26)34(32)35-29-17-9-8-15-27(29)25(3)22-33(35)36/h4-22H,1-3H3.
What are the key properties of 9-methyl-12,12-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
9-methyl-12,12-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 460.62 g/mol, XLogP of 9.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-12,12-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 149445168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).