(8-oxo-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl) (14-oxo-8-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl) carbonate

C41H20N2O5S2 — CID 164707190

IUPAC(8-oxo-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl) (14-oxo-8-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl) carbonate
SMILESO=C(Oc1ccc2c(c1)c(=O)c1cccc3c(=S)c4ccccc4n2c13)Oc1ccc2c(c1)c(=S)c1cccc3c(=O)c4ccccc4n2c31
InChIInChI=1S/C41H20N2O5S2/c44-37-23-7-1-3-13-31(23)42-34-18-16-22(20-30(34)40(50)28-12-5-9-25(37)35(28)42)48-41(46)47-21-15-17-33-29(19-21)38(45)26-10-6-11-27-36(26)43(33)32-14-4-2-8-24(32)39(27)49/h1-20H
InChIKeyQQGQHQPNXNKILI-UHFFFAOYSA-N
MW684.75 g/mol
LogP9.74
Rot. Bonds2

About (8-oxo-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl) (14-oxo-8-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl) carbonate

(8-oxo-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl) (14-oxo-8-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl) carbonate (PubChem CID 164707190) has the molecular formula C41H20N2O5S2 and a molecular weight of 684.75 g/mol. Its IUPAC name is (8-oxo-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl) (14-oxo-8-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl) carbonate.

Molecular Properties

Compound Name(8-oxo-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl) (14-oxo-8-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl) carbonate
PubChem CID164707190
Molecular FormulaC41H20N2O5S2
Molecular Weight684.75 g/mol
Exact Mass684.08
IUPAC Name(8-oxo-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl) (14-oxo-8-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl) carbonate
SMILESO=C(Oc1ccc2c(c1)c(=O)c1cccc3c(=S)c4ccccc4n2c13)Oc1ccc2c(c1)c(=S)c1cccc3c(=O)c4ccccc4n2c31
InChIInChI=1S/C41H20N2O5S2/c44-37-23-7-1-3-13-31(23)42-34-18-16-22(20-30(34)40(50)28-12-5-9-25(37)35(28)42)48-41(46)47-21-15-17-33-29(19-21)38(45)26-10-6-11-27-36(26)43(33)32-14-4-2-8-24(32)39(27)49/h1-20H
InChIKeyQQGQHQPNXNKILI-UHFFFAOYSA-N
XLogP9.74
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.75
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-oxo-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl) (14-oxo-8-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl) carbonate?
The IUPAC name of (8-oxo-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl) (14-oxo-8-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl) carbonate (CID 164707190) is (8-oxo-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl) (14-oxo-8-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl) carbonate.
What is the SMILES notation for (8-oxo-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl) (14-oxo-8-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl) carbonate?
The canonical SMILES for (8-oxo-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl) (14-oxo-8-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl) carbonate is O=C(Oc1ccc2c(c1)c(=O)c1cccc3c(=S)c4ccccc4n2c13)Oc1ccc2c(c1)c(=S)c1cccc3c(=O)c4ccccc4n2c31.
What is the InChIKey of (8-oxo-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl) (14-oxo-8-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl) carbonate?
The InChIKey is QQGQHQPNXNKILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H20N2O5S2/c44-37-23-7-1-3-13-31(23)42-34-18-16-22(20-30(34)40(50)28-12-5-9-25(37)35(28)42)48-41(46)47-21-15-17-33-29(19-21)38(45)26-10-6-11-27-36(26)43(33)32-14-4-2-8-24(32)39(27)49/h1-20H.
What are the key properties of (8-oxo-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl) (14-oxo-8-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl) carbonate?
(8-oxo-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl) (14-oxo-8-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl) carbonate has a molecular weight of 684.75 g/mol, XLogP of 9.74, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8-oxo-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl) (14-oxo-8-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl) carbonate is sourced from PubChem (CID 164707190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).