5-[7-methyl-6-(2-methylphenyl)cyclohepta-1,4,6-trien-1-yl]tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,15,18-nonaene

C34H28 — CID 143761270

IUPAC5-[7-methyl-6-(2-methylphenyl)cyclohepta-1,4,6-trien-1-yl]tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,15,18-nonaene
SMILESCC1=C(c2ccccc2C)C=CCC=C1c1ccc2c3c(c4ccccc4c2c1)C=CCC=C3
InChIInChI=1S/C34H28/c1-23-12-6-7-13-26(23)28-15-9-8-14-27(24(28)2)25-20-21-33-31-17-5-3-4-16-29(31)30-18-10-11-19-32(30)34(33)22-25/h4-7,9-22H,3,8H2,1-2H3
InChIKeyXDVDAGVMIDWWRP-UHFFFAOYSA-N
MW436.60 g/mol
LogP9.55
Rot. Bonds2

About 5-[7-methyl-6-(2-methylphenyl)cyclohepta-1,4,6-trien-1-yl]tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,15,18-nonaene

5-[7-methyl-6-(2-methylphenyl)cyclohepta-1,4,6-trien-1-yl]tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,15,18-nonaene (PubChem CID 143761270) has the molecular formula C34H28 and a molecular weight of 436.60 g/mol. Its IUPAC name is 5-[7-methyl-6-(2-methylphenyl)cyclohepta-1,4,6-trien-1-yl]tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,15,18-nonaene.

Molecular Properties

Compound Name5-[7-methyl-6-(2-methylphenyl)cyclohepta-1,4,6-trien-1-yl]tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,15,18-nonaene
PubChem CID143761270
Molecular FormulaC34H28
Molecular Weight436.60 g/mol
Exact Mass436.22
IUPAC Name5-[7-methyl-6-(2-methylphenyl)cyclohepta-1,4,6-trien-1-yl]tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,15,18-nonaene
SMILESCC1=C(c2ccccc2C)C=CCC=C1c1ccc2c3c(c4ccccc4c2c1)C=CCC=C3
InChIInChI=1S/C34H28/c1-23-12-6-7-13-26(23)28-15-9-8-14-27(24(28)2)25-20-21-33-31-17-5-3-4-16-29(31)30-18-10-11-19-32(30)34(33)22-25/h4-7,9-22H,3,8H2,1-2H3
InChIKeyXDVDAGVMIDWWRP-UHFFFAOYSA-N
XLogP9.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 176632760
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7,14,25,32-tetrakis(2-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene
CID 58401931
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CID 118188503
8,31-bis(2-methylphenyl)-14,25-bis(2,4,6-trimethylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene
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Frequently Asked Questions

What is the IUPAC name of 5-[7-methyl-6-(2-methylphenyl)cyclohepta-1,4,6-trien-1-yl]tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,15,18-nonaene?
The IUPAC name of 5-[7-methyl-6-(2-methylphenyl)cyclohepta-1,4,6-trien-1-yl]tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,15,18-nonaene (CID 143761270) is 5-[7-methyl-6-(2-methylphenyl)cyclohepta-1,4,6-trien-1-yl]tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,15,18-nonaene.
What is the SMILES notation for 5-[7-methyl-6-(2-methylphenyl)cyclohepta-1,4,6-trien-1-yl]tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,15,18-nonaene?
The canonical SMILES for 5-[7-methyl-6-(2-methylphenyl)cyclohepta-1,4,6-trien-1-yl]tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,15,18-nonaene is CC1=C(c2ccccc2C)C=CCC=C1c1ccc2c3c(c4ccccc4c2c1)C=CCC=C3.
What is the InChIKey of 5-[7-methyl-6-(2-methylphenyl)cyclohepta-1,4,6-trien-1-yl]tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,15,18-nonaene?
The InChIKey is XDVDAGVMIDWWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28/c1-23-12-6-7-13-26(23)28-15-9-8-14-27(24(28)2)25-20-21-33-31-17-5-3-4-16-29(31)30-18-10-11-19-32(30)34(33)22-25/h4-7,9-22H,3,8H2,1-2H3.
What are the key properties of 5-[7-methyl-6-(2-methylphenyl)cyclohepta-1,4,6-trien-1-yl]tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,15,18-nonaene?
5-[7-methyl-6-(2-methylphenyl)cyclohepta-1,4,6-trien-1-yl]tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,15,18-nonaene has a molecular weight of 436.60 g/mol, XLogP of 9.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-methyl-6-(2-methylphenyl)cyclohepta-1,4,6-trien-1-yl]tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,15,18-nonaene is sourced from PubChem (CID 143761270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).