4-(4-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene

C49H32 — CID 123196771

IUPAC4-(4-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene
SMILESCc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3c4cccc5c6ccccc6c6cccc(c3c2-c2ccccc2)c6c54)cc1
InChIInChI=1S/C49H32/c1-31-27-29-35(30-28-31)43-42(32-15-5-2-6-16-32)44(33-17-7-3-8-18-33)48-40-25-13-23-38-36-21-11-12-22-37(36)39-24-14-26-41(47(39)46(38)40)49(48)45(43)34-19-9-4-10-20-34/h2-30H,1H3
InChIKeyZQVWBWYYROKMPZ-UHFFFAOYSA-N
MW620.80 g/mol
LogP13.87
Rot. Bonds4

About 4-(4-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene

4-(4-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene (PubChem CID 123196771) has the molecular formula C49H32 and a molecular weight of 620.80 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene.

Molecular Properties

Compound Name4-(4-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene
PubChem CID123196771
Molecular FormulaC49H32
Molecular Weight620.80 g/mol
Exact Mass620.25
IUPAC Name4-(4-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene
SMILESCc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3c4cccc5c6ccccc6c6cccc(c3c2-c2ccccc2)c6c54)cc1
InChIInChI=1S/C49H32/c1-31-27-29-35(30-28-31)43-42(32-15-5-2-6-16-32)44(33-17-7-3-8-18-33)48-40-25-13-23-38-36-21-11-12-22-37(36)39-24-14-26-41(47(39)46(38)40)49(48)45(43)34-19-9-4-10-20-34/h2-30H,1H3
InChIKeyZQVWBWYYROKMPZ-UHFFFAOYSA-N
XLogP13.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 513.87
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 4-(4-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene?
The IUPAC name of 4-(4-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene (CID 123196771) is 4-(4-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene.
What is the SMILES notation for 4-(4-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene?
The canonical SMILES for 4-(4-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene is Cc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3c4cccc5c6ccccc6c6cccc(c3c2-c2ccccc2)c6c54)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene?
The InChIKey is ZQVWBWYYROKMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32/c1-31-27-29-35(30-28-31)43-42(32-15-5-2-6-16-32)44(33-17-7-3-8-18-33)48-40-25-13-23-38-36-21-11-12-22-37(36)39-24-14-26-41(47(39)46(38)40)49(48)45(43)34-19-9-4-10-20-34/h2-30H,1H3.
What are the key properties of 4-(4-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene?
4-(4-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene has a molecular weight of 620.80 g/mol, XLogP of 13.87, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene is sourced from PubChem (CID 123196771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).