13-(21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-13-yloxy)-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene

C50H26N4OS2 — CID 162487206

IUPAC13-(21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-13-yloxy)-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene
SMILESc1ccc2c(c1)nc1c3cc(Oc4ccc5c(c4)c4nc6ccccc6n4c4c5ccc5sc6ccccc6c54)ccc3c3ccc4sc5ccccc5c4c3n21
InChIInChI=1S/C50H26N4OS2/c1-7-15-41-33(9-1)45-43(56-41)23-21-31-29-19-17-27(25-35(29)49-51-37-11-3-5-13-39(37)53(49)47(31)45)55-28-18-20-30-32-22-24-44-46(34-10-2-8-16-42(34)57-44)48(32)54-40-14-6-4-12-38(40)52-50(54)36(30)26-28/h1-26H
InChIKeyORBTVDJPRRZUGD-UHFFFAOYSA-N
MW762.92 g/mol
LogP14.43
Rot. Bonds2

About 13-(21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-13-yloxy)-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene

13-(21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-13-yloxy)-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene (PubChem CID 162487206) has the molecular formula C50H26N4OS2 and a molecular weight of 762.92 g/mol. Its IUPAC name is 13-(21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-13-yloxy)-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene.

Molecular Properties

Compound Name13-(21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-13-yloxy)-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene
PubChem CID162487206
Molecular FormulaC50H26N4OS2
Molecular Weight762.92 g/mol
Exact Mass762.15
IUPAC Name13-(21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-13-yloxy)-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene
SMILESc1ccc2c(c1)nc1c3cc(Oc4ccc5c(c4)c4nc6ccccc6n4c4c5ccc5sc6ccccc6c54)ccc3c3ccc4sc5ccccc5c4c3n21
InChIInChI=1S/C50H26N4OS2/c1-7-15-41-33(9-1)45-43(56-41)23-21-31-29-19-17-27(25-35(29)49-51-37-11-3-5-13-39(37)53(49)47(31)45)55-28-18-20-30-32-22-24-44-46(34-10-2-8-16-42(34)57-44)48(32)54-40-14-6-4-12-38(40)52-50(54)36(30)26-28/h1-26H
InChIKeyORBTVDJPRRZUGD-UHFFFAOYSA-N
XLogP14.43
TPSA43.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.92
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 13-(21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-13-yloxy)-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-13-yloxy)-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene?
The IUPAC name of 13-(21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-13-yloxy)-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene (CID 162487206) is 13-(21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-13-yloxy)-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene.
What is the SMILES notation for 13-(21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-13-yloxy)-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene?
The canonical SMILES for 13-(21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-13-yloxy)-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene is c1ccc2c(c1)nc1c3cc(Oc4ccc5c(c4)c4nc6ccccc6n4c4c5ccc5sc6ccccc6c54)ccc3c3ccc4sc5ccccc5c4c3n21.
What is the InChIKey of 13-(21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-13-yloxy)-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene?
The InChIKey is ORBTVDJPRRZUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26N4OS2/c1-7-15-41-33(9-1)45-43(56-41)23-21-31-29-19-17-27(25-35(29)49-51-37-11-3-5-13-39(37)53(49)47(31)45)55-28-18-20-30-32-22-24-44-46(34-10-2-8-16-42(34)57-44)48(32)54-40-14-6-4-12-38(40)52-50(54)36(30)26-28/h1-26H.
What are the key properties of 13-(21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-13-yloxy)-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene?
13-(21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-13-yloxy)-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene has a molecular weight of 762.92 g/mol, XLogP of 14.43, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-13-yloxy)-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene is sourced from PubChem (CID 162487206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).