3-methyl-13-[4-(4-methylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,10,12,15,17,19,21-decaene

C36H28 — CID 142358869

IUPAC3-methyl-13-[4-(4-methylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,10,12,15,17,19,21-decaene
SMILESCc1ccc(-c2ccc(C3=C4C=Cc5ccccc5C4(C)Cc4c3ccc3ccccc43)cc2)cc1
InChIInChI=1S/C36H28/c1-24-11-13-25(14-12-24)26-15-17-29(18-16-26)35-31-21-19-27-7-3-5-9-30(27)32(31)23-36(2)33-10-6-4-8-28(33)20-22-34(35)36/h3-22H,23H2,1-2H3
InChIKeyKWDNXBGNFJKPAV-UHFFFAOYSA-N
MW460.62 g/mol
LogP9.16
Rot. Bonds2

About 3-methyl-13-[4-(4-methylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,10,12,15,17,19,21-decaene

3-methyl-13-[4-(4-methylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,10,12,15,17,19,21-decaene (PubChem CID 142358869) has the molecular formula C36H28 and a molecular weight of 460.62 g/mol. Its IUPAC name is 3-methyl-13-[4-(4-methylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,10,12,15,17,19,21-decaene.

Molecular Properties

Compound Name3-methyl-13-[4-(4-methylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,10,12,15,17,19,21-decaene
PubChem CID142358869
Molecular FormulaC36H28
Molecular Weight460.62 g/mol
Exact Mass460.22
IUPAC Name3-methyl-13-[4-(4-methylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,10,12,15,17,19,21-decaene
SMILESCc1ccc(-c2ccc(C3=C4C=Cc5ccccc5C4(C)Cc4c3ccc3ccccc43)cc2)cc1
InChIInChI=1S/C36H28/c1-24-11-13-25(14-12-24)26-15-17-29(18-16-26)35-31-21-19-27-7-3-5-9-30(27)32(31)23-36(2)33-10-6-4-8-28(33)20-22-34(35)36/h3-22H,23H2,1-2H3
InChIKeyKWDNXBGNFJKPAV-UHFFFAOYSA-N
XLogP9.16
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 ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-methyl-13-[4-(4-methylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,10,12,15,17,19,21-decaene with MolForge

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Related Compounds

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ethane;3-(4-methylphenyl)phenanthrene
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12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-15,15-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 164829441
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2-(4-methylphenyl)-4-phenyl-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-3-yl-1,3,5-triazine
CID 134253394
2-[1-[(6E,8Z,10Z)-6-methylspiro[benzo[9]annulene-5,9'-fluorene]-10-yl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
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spiro[3,4-dihydro-1H-benzo[f]quinoline-2,1'-naphthalene]-2'-one
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7'-(4-methylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 145353249
2-[4-[1-[2-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
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phenanthrene;toluene
CID 158347700
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-13-[4-(4-methylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,10,12,15,17,19,21-decaene?
The IUPAC name of 3-methyl-13-[4-(4-methylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,10,12,15,17,19,21-decaene (CID 142358869) is 3-methyl-13-[4-(4-methylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,10,12,15,17,19,21-decaene.
What is the SMILES notation for 3-methyl-13-[4-(4-methylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,10,12,15,17,19,21-decaene?
The canonical SMILES for 3-methyl-13-[4-(4-methylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,10,12,15,17,19,21-decaene is Cc1ccc(-c2ccc(C3=C4C=Cc5ccccc5C4(C)Cc4c3ccc3ccccc43)cc2)cc1.
What is the InChIKey of 3-methyl-13-[4-(4-methylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,10,12,15,17,19,21-decaene?
The InChIKey is KWDNXBGNFJKPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28/c1-24-11-13-25(14-12-24)26-15-17-29(18-16-26)35-31-21-19-27-7-3-5-9-30(27)32(31)23-36(2)33-10-6-4-8-28(33)20-22-34(35)36/h3-22H,23H2,1-2H3.
What are the key properties of 3-methyl-13-[4-(4-methylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,10,12,15,17,19,21-decaene?
3-methyl-13-[4-(4-methylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,10,12,15,17,19,21-decaene has a molecular weight of 460.62 g/mol, XLogP of 9.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-13-[4-(4-methylphenyl)phenyl]pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,10,12,15,17,19,21-decaene is sourced from PubChem (CID 142358869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).