3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene

C29H16N2S — CID 175778073

IUPAC3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene
SMILESc1ccc2cc3c(ccc4c3nc3c5sc6ccc7ccccc7c6c5ccn43)cc2c1
InChIInChI=1S/C29H16N2S/c1-2-7-19-16-23-20(15-18(19)6-1)9-11-24-27(23)30-29-28-22(13-14-31(24)29)26-21-8-4-3-5-17(21)10-12-25(26)32-28/h1-16H
InChIKeyOKGZQYFUARZOFD-UHFFFAOYSA-N
MW424.53 g/mol
LogP8.31
Rot. Bonds

About 3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene

3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene (PubChem CID 175778073) has the molecular formula C29H16N2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene.

Molecular Properties

Compound Name3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene
PubChem CID175778073
Molecular FormulaC29H16N2S
Molecular Weight424.53 g/mol
Exact Mass424.10
IUPAC Name3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene
SMILESc1ccc2cc3c(ccc4c3nc3c5sc6ccc7ccccc7c6c5ccn43)cc2c1
InChIInChI=1S/C29H16N2S/c1-2-7-19-16-23-20(15-18(19)6-1)9-11-24-27(23)30-29-28-22(13-14-31(24)29)26-21-8-4-3-5-17(21)10-12-25(26)32-28/h1-16H
InChIKeyOKGZQYFUARZOFD-UHFFFAOYSA-N
XLogP8.31
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene with MolForge

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Related Compounds

4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenol
CID 156501479
19-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene
CID 156501477
16-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene
CID 156514827
16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene
CID 156515302
4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-10-yl)-2-[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-10-yl)phenyl]phenol
CID 165178505
4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)phenol
CID 156501474
5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaene
CID 156901260
3-[4-[4-(4-dibenzothiophen-4-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene
CID 156515234
16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene
CID 156515049
10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene
CID 156792805
16-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene
CID 156514864
8-(phenanthren-2-ylmethyl)naphtho[2,1-b][1]benzothiole
CID 139338722

Frequently Asked Questions

What is the IUPAC name of 3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene?
The IUPAC name of 3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene (CID 175778073) is 3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene.
What is the SMILES notation for 3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene?
The canonical SMILES for 3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene is c1ccc2cc3c(ccc4c3nc3c5sc6ccc7ccccc7c6c5ccn43)cc2c1.
What is the InChIKey of 3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene?
The InChIKey is OKGZQYFUARZOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2S/c1-2-7-19-16-23-20(15-18(19)6-1)9-11-24-27(23)30-29-28-22(13-14-31(24)29)26-21-8-4-3-5-17(21)10-12-25(26)32-28/h1-16H.
What are the key properties of 3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene?
3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene has a molecular weight of 424.53 g/mol, XLogP of 8.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene is sourced from PubChem (CID 175778073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).