6,25-dithiaheptacyclo[15.11.0.02,14.03,11.04,8.020,28.023,27]octacosa-1(17),2(14),3(11),4,7,9,12,15,18,20(28),21,23,26-tridecaene

C26H14S2 — CID 53356114

IUPAC6,25-dithiaheptacyclo[15.11.0.02,14.03,11.04,8.020,28.023,27]octacosa-1(17),2(14),3(11),4,7,9,12,15,18,20(28),21,23,26-tridecaene
SMILESc1cc2ccc3ccc4ccc5ccc6cscc6c5c4c3c2c2cscc12
InChIInChI=1S/C26H14S2/c1-3-17-5-6-18-4-2-16-8-10-20-12-28-14-22(20)24(16)26(18)25(17)23-15(1)7-9-19-11-27-13-21(19)23/h1-14H
InChIKeyMBVRVDRCAXXXPQ-UHFFFAOYSA-N
MW390.53 g/mol
LogP8.73
Rot. Bonds

About 6,25-dithiaheptacyclo[15.11.0.02,14.03,11.04,8.020,28.023,27]octacosa-1(17),2(14),3(11),4,7,9,12,15,18,20(28),21,23,26-tridecaene

6,25-dithiaheptacyclo[15.11.0.02,14.03,11.04,8.020,28.023,27]octacosa-1(17),2(14),3(11),4,7,9,12,15,18,20(28),21,23,26-tridecaene (PubChem CID 53356114) has the molecular formula C26H14S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 6,25-dithiaheptacyclo[15.11.0.02,14.03,11.04,8.020,28.023,27]octacosa-1(17),2(14),3(11),4,7,9,12,15,18,20(28),21,23,26-tridecaene.

Molecular Properties

Compound Name6,25-dithiaheptacyclo[15.11.0.02,14.03,11.04,8.020,28.023,27]octacosa-1(17),2(14),3(11),4,7,9,12,15,18,20(28),21,23,26-tridecaene
PubChem CID53356114
Molecular FormulaC26H14S2
Molecular Weight390.53 g/mol
Exact Mass390.05
IUPAC Name6,25-dithiaheptacyclo[15.11.0.02,14.03,11.04,8.020,28.023,27]octacosa-1(17),2(14),3(11),4,7,9,12,15,18,20(28),21,23,26-tridecaene
SMILESc1cc2ccc3ccc4ccc5ccc6cscc6c5c4c3c2c2cscc12
InChIInChI=1S/C26H14S2/c1-3-17-5-6-18-4-2-16-8-10-20-12-28-14-22(20)24(16)26(18)25(17)23-15(1)7-9-19-11-27-13-21(19)23/h1-14H
InChIKeyMBVRVDRCAXXXPQ-UHFFFAOYSA-N
XLogP8.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,25-dithiaheptacyclo[15.11.0.02,14.03,11.04,8.020,28.023,27]octacosa-1(17),2(14),3(11),4,7,9,12,15,18,20(28),21,23,26-tridecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6,25-dithiaheptacyclo[15.11.0.02,14.03,11.04,8.020,28.023,27]octacosa-1(17),2(14),3(11),4,7,9,12,15,18,20(28),21,23,26-tridecaene?
The IUPAC name of 6,25-dithiaheptacyclo[15.11.0.02,14.03,11.04,8.020,28.023,27]octacosa-1(17),2(14),3(11),4,7,9,12,15,18,20(28),21,23,26-tridecaene (CID 53356114) is 6,25-dithiaheptacyclo[15.11.0.02,14.03,11.04,8.020,28.023,27]octacosa-1(17),2(14),3(11),4,7,9,12,15,18,20(28),21,23,26-tridecaene.
What is the SMILES notation for 6,25-dithiaheptacyclo[15.11.0.02,14.03,11.04,8.020,28.023,27]octacosa-1(17),2(14),3(11),4,7,9,12,15,18,20(28),21,23,26-tridecaene?
The canonical SMILES for 6,25-dithiaheptacyclo[15.11.0.02,14.03,11.04,8.020,28.023,27]octacosa-1(17),2(14),3(11),4,7,9,12,15,18,20(28),21,23,26-tridecaene is c1cc2ccc3ccc4ccc5ccc6cscc6c5c4c3c2c2cscc12.
What is the InChIKey of 6,25-dithiaheptacyclo[15.11.0.02,14.03,11.04,8.020,28.023,27]octacosa-1(17),2(14),3(11),4,7,9,12,15,18,20(28),21,23,26-tridecaene?
The InChIKey is MBVRVDRCAXXXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14S2/c1-3-17-5-6-18-4-2-16-8-10-20-12-28-14-22(20)24(16)26(18)25(17)23-15(1)7-9-19-11-27-13-21(19)23/h1-14H.
What are the key properties of 6,25-dithiaheptacyclo[15.11.0.02,14.03,11.04,8.020,28.023,27]octacosa-1(17),2(14),3(11),4,7,9,12,15,18,20(28),21,23,26-tridecaene?
6,25-dithiaheptacyclo[15.11.0.02,14.03,11.04,8.020,28.023,27]octacosa-1(17),2(14),3(11),4,7,9,12,15,18,20(28),21,23,26-tridecaene has a molecular weight of 390.53 g/mol, XLogP of 8.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,25-dithiaheptacyclo[15.11.0.02,14.03,11.04,8.020,28.023,27]octacosa-1(17),2(14),3(11),4,7,9,12,15,18,20(28),21,23,26-tridecaene is sourced from PubChem (CID 53356114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).