6-(3-carbazol-9-ylcarbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide

C54H32N2O3S — CID 134428411

IUPAC6-(3-carbazol-9-ylcarbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide
SMILESO=S1(=O)c2ccccc2Oc2cc3c(cc21)-c1cccc(-n2c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc42)c1-c1ccccc1-c1ccccc1-3
InChIInChI=1S/C54H32N2O3S/c57-60(58)52-27-12-11-26-50(52)59-51-31-42-36-16-2-1-14-34(36)35-15-3-4-20-40(35)54-41(43(42)32-53(51)60)21-13-25-49(54)56-47-24-10-7-19-39(47)44-30-33(28-29-48(44)56)55-45-22-8-5-17-37(45)38-18-6-9-23-46(38)55/h1-32H/b35-34-,42-36-,43-41-,54-40+
InChIKeyXOLWBAAIFRQEQJ-PKLTVKNRSA-N
MW788.93 g/mol
LogP13.80
Rot. Bonds2

About 6-(3-carbazol-9-ylcarbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide

6-(3-carbazol-9-ylcarbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide (PubChem CID 134428411) has the molecular formula C54H32N2O3S and a molecular weight of 788.93 g/mol. Its IUPAC name is 6-(3-carbazol-9-ylcarbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide.

Molecular Properties

Compound Name6-(3-carbazol-9-ylcarbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide
PubChem CID134428411
Molecular FormulaC54H32N2O3S
Molecular Weight788.93 g/mol
Exact Mass788.21
IUPAC Name6-(3-carbazol-9-ylcarbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide
SMILESO=S1(=O)c2ccccc2Oc2cc3c(cc21)-c1cccc(-n2c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc42)c1-c1ccccc1-c1ccccc1-3
InChIInChI=1S/C54H32N2O3S/c57-60(58)52-27-12-11-26-50(52)59-51-31-42-36-16-2-1-14-34(36)35-15-3-4-20-40(35)54-41(43(42)32-53(51)60)21-13-25-49(54)56-47-24-10-7-19-39(47)44-30-33(28-29-48(44)56)55-45-22-8-5-17-37(45)38-18-6-9-23-46(38)55/h1-32H/b35-34-,42-36-,43-41-,54-40+
InChIKeyXOLWBAAIFRQEQJ-PKLTVKNRSA-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 6-(3-carbazol-9-ylcarbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-carbazol-9-ylcarbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide?
The IUPAC name of 6-(3-carbazol-9-ylcarbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide (CID 134428411) is 6-(3-carbazol-9-ylcarbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide.
What is the SMILES notation for 6-(3-carbazol-9-ylcarbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide?
The canonical SMILES for 6-(3-carbazol-9-ylcarbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide is O=S1(=O)c2ccccc2Oc2cc3c(cc21)-c1cccc(-n2c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc42)c1-c1ccccc1-c1ccccc1-3.
What is the InChIKey of 6-(3-carbazol-9-ylcarbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide?
The InChIKey is XOLWBAAIFRQEQJ-PKLTVKNRSA-N. The full InChI is InChI=1S/C54H32N2O3S/c57-60(58)52-27-12-11-26-50(52)59-51-31-42-36-16-2-1-14-34(36)35-15-3-4-20-40(35)54-41(43(42)32-53(51)60)21-13-25-49(54)56-47-24-10-7-19-39(47)44-30-33(28-29-48(44)56)55-45-22-8-5-17-37(45)38-18-6-9-23-46(38)55/h1-32H/b35-34-,42-36-,43-41-,54-40+.
What are the key properties of 6-(3-carbazol-9-ylcarbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide?
6-(3-carbazol-9-ylcarbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(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 6-(3-carbazol-9-ylcarbazol-9-yl)-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide is sourced from PubChem (CID 134428411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).