21-thia-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,9,11,13,15,17,19,22,24,26-tridecaene

C24H13N3S — CID 142755055

IUPAC21-thia-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,9,11,13,15,17,19,22,24,26-tridecaene
SMILESc1ccc2c(c1)nc1c3sc4ccccc4[nH]c3c3c4ccccc4nc3c21
InChIInChI=1S/C24H13N3S/c1-3-9-15-13(7-1)20-21(25-15)19-14-8-2-4-10-16(14)26-22(19)24-23(20)27-17-11-5-6-12-18(17)28-24/h1-12,27H
InChIKeyLHANWYVSCVFBHG-UHFFFAOYSA-N
MW375.46 g/mol
LogP6.79
Rot. Bonds

About 21-thia-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,9,11,13,15,17,19,22,24,26-tridecaene

21-thia-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,9,11,13,15,17,19,22,24,26-tridecaene (PubChem CID 142755055) has the molecular formula C24H13N3S and a molecular weight of 375.46 g/mol. Its IUPAC name is 21-thia-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,9,11,13,15,17,19,22,24,26-tridecaene.

Molecular Properties

Compound Name21-thia-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,9,11,13,15,17,19,22,24,26-tridecaene
PubChem CID142755055
Molecular FormulaC24H13N3S
Molecular Weight375.46 g/mol
Exact Mass375.08
IUPAC Name21-thia-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,9,11,13,15,17,19,22,24,26-tridecaene
SMILESc1ccc2c(c1)nc1c3sc4ccccc4[nH]c3c3c4ccccc4nc3c21
InChIInChI=1S/C24H13N3S/c1-3-9-15-13(7-1)20-21(25-15)19-14-8-2-4-10-16(14)26-22(19)24-23(20)27-17-11-5-6-12-18(17)28-24/h1-12,27H
InChIKeyLHANWYVSCVFBHG-UHFFFAOYSA-N
XLogP6.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.46
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 21-thia-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,9,11,13,15,17,19,22,24,26-tridecaene with MolForge

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Related Compounds

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CID 101218542
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CID 134361459
9-oxa-12,21,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.022,27]octacosa-1(28),2(10),3,5,7,11,13,15,17,19,22,24,26-tridecaene
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9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;ethane;methanethiol
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6-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
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Frequently Asked Questions

What is the IUPAC name of 21-thia-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,9,11,13,15,17,19,22,24,26-tridecaene?
The IUPAC name of 21-thia-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,9,11,13,15,17,19,22,24,26-tridecaene (CID 142755055) is 21-thia-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,9,11,13,15,17,19,22,24,26-tridecaene.
What is the SMILES notation for 21-thia-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,9,11,13,15,17,19,22,24,26-tridecaene?
The canonical SMILES for 21-thia-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,9,11,13,15,17,19,22,24,26-tridecaene is c1ccc2c(c1)nc1c3sc4ccccc4[nH]c3c3c4ccccc4nc3c21.
What is the InChIKey of 21-thia-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,9,11,13,15,17,19,22,24,26-tridecaene?
The InChIKey is LHANWYVSCVFBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13N3S/c1-3-9-15-13(7-1)20-21(25-15)19-14-8-2-4-10-16(14)26-22(19)24-23(20)27-17-11-5-6-12-18(17)28-24/h1-12,27H.
What are the key properties of 21-thia-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,9,11,13,15,17,19,22,24,26-tridecaene?
21-thia-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,9,11,13,15,17,19,22,24,26-tridecaene has a molecular weight of 375.46 g/mol, XLogP of 6.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-thia-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,9,11,13,15,17,19,22,24,26-tridecaene is sourced from PubChem (CID 142755055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).