6-methyl-9,23-diphenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),6,8,10,12(21),13,15(22),16,18-dodecaene

C37H22 — CID 59642802

IUPAC6-methyl-9,23-diphenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),6,8,10,12(21),13,15(22),16,18-dodecaene
SMILESCC1=Cc2c(-c3ccccc3)cc3c4ccc5c6c(ccc(c7cc(-c8ccccc8)c1c2c37)c64)C=C5
InChIInChI=1S/C37H22/c1-21-18-30-28(22-8-4-2-5-9-22)19-31-26-16-14-24-12-13-25-15-17-27(35(26)34(24)25)32-20-29(23-10-6-3-7-11-23)33(21)37(30)36(31)32/h2-20H,1H3
InChIKeyFLYGYBQTBHKMPR-UHFFFAOYSA-N
MW466.58 g/mol
LogP10.43
Rot. Bonds2

About 6-methyl-9,23-diphenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),6,8,10,12(21),13,15(22),16,18-dodecaene

6-methyl-9,23-diphenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),6,8,10,12(21),13,15(22),16,18-dodecaene (PubChem CID 59642802) has the molecular formula C37H22 and a molecular weight of 466.58 g/mol. Its IUPAC name is 6-methyl-9,23-diphenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),6,8,10,12(21),13,15(22),16,18-dodecaene.

Molecular Properties

Compound Name6-methyl-9,23-diphenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),6,8,10,12(21),13,15(22),16,18-dodecaene
PubChem CID59642802
Molecular FormulaC37H22
Molecular Weight466.58 g/mol
Exact Mass466.17
IUPAC Name6-methyl-9,23-diphenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),6,8,10,12(21),13,15(22),16,18-dodecaene
SMILESCC1=Cc2c(-c3ccccc3)cc3c4ccc5c6c(ccc(c7cc(-c8ccccc8)c1c2c37)c64)C=C5
InChIInChI=1S/C37H22/c1-21-18-30-28(22-8-4-2-5-9-22)19-31-26-16-14-24-12-13-25-15-17-27(35(26)34(24)25)32-20-29(23-10-6-3-7-11-23)33(21)37(30)36(31)32/h2-20H,1H3
InChIKeyFLYGYBQTBHKMPR-UHFFFAOYSA-N
XLogP10.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-methyl-9,23-diphenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),6,8,10,12(21),13,15(22),16,18-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-9,23-diphenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),6,8,10,12(21),13,15(22),16,18-dodecaene?
The IUPAC name of 6-methyl-9,23-diphenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),6,8,10,12(21),13,15(22),16,18-dodecaene (CID 59642802) is 6-methyl-9,23-diphenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),6,8,10,12(21),13,15(22),16,18-dodecaene.
What is the SMILES notation for 6-methyl-9,23-diphenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),6,8,10,12(21),13,15(22),16,18-dodecaene?
The canonical SMILES for 6-methyl-9,23-diphenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),6,8,10,12(21),13,15(22),16,18-dodecaene is CC1=Cc2c(-c3ccccc3)cc3c4ccc5c6c(ccc(c7cc(-c8ccccc8)c1c2c37)c64)C=C5.
What is the InChIKey of 6-methyl-9,23-diphenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),6,8,10,12(21),13,15(22),16,18-dodecaene?
The InChIKey is FLYGYBQTBHKMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22/c1-21-18-30-28(22-8-4-2-5-9-22)19-31-26-16-14-24-12-13-25-15-17-27(35(26)34(24)25)32-20-29(23-10-6-3-7-11-23)33(21)37(30)36(31)32/h2-20H,1H3.
What are the key properties of 6-methyl-9,23-diphenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),6,8,10,12(21),13,15(22),16,18-dodecaene?
6-methyl-9,23-diphenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),6,8,10,12(21),13,15(22),16,18-dodecaene has a molecular weight of 466.58 g/mol, XLogP of 10.43, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9,23-diphenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),6,8,10,12(21),13,15(22),16,18-dodecaene is sourced from PubChem (CID 59642802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).