15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene

C26H15NS — CID 138604573

IUPAC15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene
SMILESc1ccc2c(c1)[nH]c1cc3sc4c5ccccc5c5ccccc5c4c3cc12
InChIInChI=1S/C26H15NS/c1-3-10-18-15(7-1)16-8-2-4-11-19(16)26-25(18)21-13-20-17-9-5-6-12-22(17)27-23(20)14-24(21)28-26/h1-14,27H
InChIKeyQYAVGTXHKQVHDR-UHFFFAOYSA-N
MW373.48 g/mol
LogP8.00
Rot. Bonds

About 15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene

15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene (PubChem CID 138604573) has the molecular formula C26H15NS and a molecular weight of 373.48 g/mol. Its IUPAC name is 15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene
PubChem CID138604573
Molecular FormulaC26H15NS
Molecular Weight373.48 g/mol
Exact Mass373.09
IUPAC Name15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene
SMILESc1ccc2c(c1)[nH]c1cc3sc4c5ccccc5c5ccccc5c4c3cc12
InChIInChI=1S/C26H15NS/c1-3-10-18-15(7-1)16-8-2-4-11-19(16)26-25(18)21-13-20-17-9-5-6-12-22(17)27-23(20)14-24(21)28-26/h1-14,27H
InChIKeyQYAVGTXHKQVHDR-UHFFFAOYSA-N
XLogP8.00
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene with MolForge

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Related Compounds

7-[(E)-prop-1-enyl]-15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5(10),6,8,12,17,19,21,23,25,27-tridecaene
CID 146554586
7,17,24,34-tetrazanonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaene
CID 58471811
11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5,7,9,13,15,17,19(27),21,23,25-tridecaene
CID 102495063
9H-carbazole
CID 66668984
17-(10-dibenzothiophen-3-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 122426727
17-(4-chlorophenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 166918257
2-phenyl-5H-[1]benzothiolo[3,2-c]carbazole
CID 71234830
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
CID 137421875
10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
CID 126720620
bromomethane;9H-carbazole
CID 67594562
bis(9H-carbazole);platinum(2+)
CID 175826437
9H-carbazole;copper
CID 159878189

Frequently Asked Questions

What is the IUPAC name of 15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene?
The IUPAC name of 15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene (CID 138604573) is 15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene is c1ccc2c(c1)[nH]c1cc3sc4c5ccccc5c5ccccc5c4c3cc12.
What is the InChIKey of 15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene?
The InChIKey is QYAVGTXHKQVHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15NS/c1-3-10-18-15(7-1)16-8-2-4-11-19(16)26-25(18)21-13-20-17-9-5-6-12-22(17)27-23(20)14-24(21)28-26/h1-14,27H.
What are the key properties of 15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene?
15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene has a molecular weight of 373.48 g/mol, XLogP of 8.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 138604573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).