6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene

C34H20 — CID 59642860

IUPAC6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene
SMILESc1ccc(-c2ccc3c(c2)cc2c4cccc5c6ccccc6cc(c6cccc3c62)c54)cc1
InChIInChI=1S/C34H20/c1-2-8-21(9-3-1)22-16-17-26-24(18-22)20-32-30-15-6-12-27-25-11-5-4-10-23(25)19-31(33(27)30)29-14-7-13-28(26)34(29)32/h1-20H
InChIKeyYYYMZKLKQMZBNW-UHFFFAOYSA-N
MW428.53 g/mol
LogP9.71
Rot. Bonds1

About 6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene

6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene (PubChem CID 59642860) has the molecular formula C34H20 and a molecular weight of 428.53 g/mol. Its IUPAC name is 6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene.

Molecular Properties

Compound Name6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene
PubChem CID59642860
Molecular FormulaC34H20
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Name6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene
SMILESc1ccc(-c2ccc3c(c2)cc2c4cccc5c6ccccc6cc(c6cccc3c62)c54)cc1
InChIInChI=1S/C34H20/c1-2-8-21(9-3-1)22-16-17-26-24(18-22)20-32-30-15-6-12-27-25-11-5-4-10-23(25)19-31(33(27)30)29-14-7-13-28(26)34(29)32/h1-20H
InChIKeyYYYMZKLKQMZBNW-UHFFFAOYSA-N
XLogP9.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 59.71
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-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene?
The IUPAC name of 6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene (CID 59642860) is 6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene.
What is the SMILES notation for 6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene?
The canonical SMILES for 6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene is c1ccc(-c2ccc3c(c2)cc2c4cccc5c6ccccc6cc(c6cccc3c62)c54)cc1.
What is the InChIKey of 6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene?
The InChIKey is YYYMZKLKQMZBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20/c1-2-8-21(9-3-1)22-16-17-26-24(18-22)20-32-30-15-6-12-27-25-11-5-4-10-23(25)19-31(33(27)30)29-14-7-13-28(26)34(29)32/h1-20H.
What are the key properties of 6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene?
6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene has a molecular weight of 428.53 g/mol, XLogP of 9.71, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene is sourced from PubChem (CID 59642860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).