6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene

C28H15NS — CID 158123660

IUPAC6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene
SMILESc1ccc2c(c1)-c1cccc3ccc4[nH]c5cc6sc7ccccc7c6c-2c5c4c13
InChIInChI=1S/C28H15NS/c1-2-8-18-16(7-1)17-10-5-6-15-12-13-20-27(24(15)17)28-21(29-20)14-23-25(26(18)28)19-9-3-4-11-22(19)30-23/h1-14,29H
InChIKeyVKKVCSOAPJLRHY-UHFFFAOYSA-N
MW397.50 g/mol
LogP8.49
Rot. Bonds

About 6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene

6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene (PubChem CID 158123660) has the molecular formula C28H15NS and a molecular weight of 397.50 g/mol. Its IUPAC name is 6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene.

Molecular Properties

Compound Name6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene
PubChem CID158123660
Molecular FormulaC28H15NS
Molecular Weight397.50 g/mol
Exact Mass397.09
IUPAC Name6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene
SMILESc1ccc2c(c1)-c1cccc3ccc4[nH]c5cc6sc7ccccc7c6c-2c5c4c13
InChIInChI=1S/C28H15NS/c1-2-8-18-16(7-1)17-10-5-6-15-12-13-20-27(24(15)17)28-21(29-20)14-23-25(26(18)28)19-9-3-4-11-22(19)30-23/h1-14,29H
InChIKeyVKKVCSOAPJLRHY-UHFFFAOYSA-N
XLogP8.49
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene?
The IUPAC name of 6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene (CID 158123660) is 6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene.
What is the SMILES notation for 6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene?
The canonical SMILES for 6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene is c1ccc2c(c1)-c1cccc3ccc4[nH]c5cc6sc7ccccc7c6c-2c5c4c13.
What is the InChIKey of 6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene?
The InChIKey is VKKVCSOAPJLRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15NS/c1-2-8-18-16(7-1)17-10-5-6-15-12-13-20-27(24(15)17)28-21(29-20)14-23-25(26(18)28)19-9-3-4-11-22(19)30-23/h1-14,29H.
What are the key properties of 6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene?
6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene has a molecular weight of 397.50 g/mol, XLogP of 8.49, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene is sourced from PubChem (CID 158123660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).