6,8-dithia-11,12,13,14-tetrazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene

C21H10N4S2 — CID 10809931

IUPAC6,8-dithia-11,12,13,14-tetrazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene
SMILESc1ccc2c(c1)ccc1ccc3c(c12)c1c2ccsc2sc1c1nnnn31
InChIInChI=1S/C21H10N4S2/c1-2-4-13-11(3-1)5-6-12-7-8-15-18(16(12)13)17-14-9-10-26-21(14)27-19(17)20-22-23-24-25(15)20/h1-10H
InChIKeyIOTPBFAULXBEQD-UHFFFAOYSA-N
MW382.47 g/mol
LogP6.01
Rot. Bonds

About 6,8-dithia-11,12,13,14-tetrazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene

6,8-dithia-11,12,13,14-tetrazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene (PubChem CID 10809931) has the molecular formula C21H10N4S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 6,8-dithia-11,12,13,14-tetrazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene.

Molecular Properties

Compound Name6,8-dithia-11,12,13,14-tetrazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene
PubChem CID10809931
Molecular FormulaC21H10N4S2
Molecular Weight382.47 g/mol
Exact Mass382.03
IUPAC Name6,8-dithia-11,12,13,14-tetrazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene
SMILESc1ccc2c(c1)ccc1ccc3c(c12)c1c2ccsc2sc1c1nnnn31
InChIInChI=1S/C21H10N4S2/c1-2-4-13-11(3-1)5-6-12-7-8-15-18(16(12)13)17-14-9-10-26-21(14)27-19(17)20-22-23-24-25(15)20/h1-10H
InChIKeyIOTPBFAULXBEQD-UHFFFAOYSA-N
XLogP6.01
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.47
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dithia-11,12,13,14-tetrazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene?
The IUPAC name of 6,8-dithia-11,12,13,14-tetrazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene (CID 10809931) is 6,8-dithia-11,12,13,14-tetrazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene.
What is the SMILES notation for 6,8-dithia-11,12,13,14-tetrazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene?
The canonical SMILES for 6,8-dithia-11,12,13,14-tetrazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene is c1ccc2c(c1)ccc1ccc3c(c12)c1c2ccsc2sc1c1nnnn31.
What is the InChIKey of 6,8-dithia-11,12,13,14-tetrazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene?
The InChIKey is IOTPBFAULXBEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10N4S2/c1-2-4-13-11(3-1)5-6-12-7-8-15-18(16(12)13)17-14-9-10-26-21(14)27-19(17)20-22-23-24-25(15)20/h1-10H.
What are the key properties of 6,8-dithia-11,12,13,14-tetrazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene?
6,8-dithia-11,12,13,14-tetrazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene has a molecular weight of 382.47 g/mol, XLogP of 6.01, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dithia-11,12,13,14-tetrazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene is sourced from PubChem (CID 10809931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).