4,11-di(carbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide

C54H32N2O3S — CID 134428405

IUPAC4,11-di(carbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide
SMILESO=S1(=O)c2ccccc2Oc2cc3c(cc21)-c1cc(-n2c4ccccc4c4ccccc42)ccc1-c1ccc(-n2c4ccccc4c4ccccc42)cc1-c1ccccc1-3
InChIInChI=1S/C54H32N2O3S/c57-60(58)53-24-12-11-23-51(53)59-52-31-45-36-14-2-1-13-35(36)43-29-33(55-47-19-7-3-15-39(47)40-16-4-8-20-48(40)55)25-27-37(43)38-28-26-34(30-44(38)46(45)32-54(52)60)56-49-21-9-5-17-41(49)42-18-6-10-22-50(42)56/h1-32H/b38-37-,43-35-,45-36-,46-44-
InChIKeyXOYMWBQPLXYUPJ-UZZUROCHSA-N
MW788.93 g/mol
LogP13.80
Rot. Bonds2

About 4,11-di(carbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide

4,11-di(carbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide (PubChem CID 134428405) has the molecular formula C54H32N2O3S and a molecular weight of 788.93 g/mol. Its IUPAC name is 4,11-di(carbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide.

Molecular Properties

Compound Name4,11-di(carbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide
PubChem CID134428405
Molecular FormulaC54H32N2O3S
Molecular Weight788.93 g/mol
Exact Mass788.21
IUPAC Name4,11-di(carbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide
SMILESO=S1(=O)c2ccccc2Oc2cc3c(cc21)-c1cc(-n2c4ccccc4c4ccccc42)ccc1-c1ccc(-n2c4ccccc4c4ccccc42)cc1-c1ccccc1-3
InChIInChI=1S/C54H32N2O3S/c57-60(58)53-24-12-11-23-51(53)59-52-31-45-36-14-2-1-13-35(36)43-29-33(55-47-19-7-3-15-39(47)40-16-4-8-20-48(40)55)25-27-37(43)38-28-26-34(30-44(38)46(45)32-54(52)60)56-49-21-9-5-17-41(49)42-18-6-10-22-50(42)56/h1-32H/b38-37-,43-35-,45-36-,46-44-
InChIKeyXOYMWBQPLXYUPJ-UZZUROCHSA-N
XLogP13.80
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.93
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,11-di(carbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,11-di(carbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide?
The IUPAC name of 4,11-di(carbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide (CID 134428405) is 4,11-di(carbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide.
What is the SMILES notation for 4,11-di(carbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide?
The canonical SMILES for 4,11-di(carbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide is O=S1(=O)c2ccccc2Oc2cc3c(cc21)-c1cc(-n2c4ccccc4c4ccccc42)ccc1-c1ccc(-n2c4ccccc4c4ccccc42)cc1-c1ccccc1-3.
What is the InChIKey of 4,11-di(carbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide?
The InChIKey is XOYMWBQPLXYUPJ-UZZUROCHSA-N. The full InChI is InChI=1S/C54H32N2O3S/c57-60(58)53-24-12-11-23-51(53)59-52-31-45-36-14-2-1-13-35(36)43-29-33(55-47-19-7-3-15-39(47)40-16-4-8-20-48(40)55)25-27-37(43)38-28-26-34(30-44(38)46(45)32-54(52)60)56-49-21-9-5-17-41(49)42-18-6-10-22-50(42)56/h1-32H/b38-37-,43-35-,45-36-,46-44-.
What are the key properties of 4,11-di(carbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide?
4,11-di(carbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide has a molecular weight of 788.93 g/mol, XLogP of 13.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-di(carbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide is sourced from PubChem (CID 134428405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).