hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene

C26H16 — CID 9169

IUPAChexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene
SMILESc1ccc2cc3c(ccc4c5cc6ccccc6cc5ccc34)cc2c1
InChIInChI=1S/C26H16/c1-3-7-19-15-25-21(13-17(19)5-1)9-11-24-23(25)12-10-22-14-18-6-2-4-8-20(18)16-26(22)24/h1-16H
InChIKeyDHCSBRKYHMINPB-UHFFFAOYSA-N
MW328.41 g/mol
LogP7.45
Rot. Bonds

About hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene

hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene (PubChem CID 9169) has the molecular formula C26H16 and a molecular weight of 328.41 g/mol. Its IUPAC name is hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene.

Molecular Properties

Compound Namehexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene
PubChem CID9169
Molecular FormulaC26H16
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Namehexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene
SMILESc1ccc2cc3c(ccc4c5cc6ccccc6cc5ccc34)cc2c1
InChIInChI=1S/C26H16/c1-3-7-19-15-25-21(13-17(19)5-1)9-11-24-23(25)12-10-22-14-18-6-2-4-8-20(18)16-26(22)24/h1-16H
InChIKeyDHCSBRKYHMINPB-UHFFFAOYSA-N
XLogP7.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.41
LogP ≤ 57.45
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'}

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Frequently Asked Questions

What is the IUPAC name of hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene?
The IUPAC name of hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene (CID 9169) is hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene.
What is the SMILES notation for hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene?
The canonical SMILES for hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene is c1ccc2cc3c(ccc4c5cc6ccccc6cc5ccc34)cc2c1.
What is the InChIKey of hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene?
The InChIKey is DHCSBRKYHMINPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16/c1-3-7-19-15-25-21(13-17(19)5-1)9-11-24-23(25)12-10-22-14-18-6-2-4-8-20(18)16-26(22)24/h1-16H.
What are the key properties of hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene?
hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene has a molecular weight of 328.41 g/mol, XLogP of 7.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 9169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).