5-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),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide

C42H25NO3S — CID 134428407

IUPAC5-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),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide
SMILESO=S1(=O)c2ccccc2Oc2cc3c(cc21)-c1ccc(-n2c4ccccc4c4ccccc42)cc1-c1ccccc1-c1ccccc1-3
InChIInChI=1S/C42H25NO3S/c44-47(45)41-20-10-9-19-39(41)46-40-24-35-30-14-4-2-12-28(30)27-11-1-3-13-29(27)34-23-26(21-22-31(34)36(35)25-42(40)47)43-37-17-7-5-15-32(37)33-16-6-8-18-38(33)43/h1-25H/b28-27-,34-29-,35-30-,36-31-
InChIKeyKYAOYKSPYACRQV-ITFCYGSHSA-N
MW623.73 g/mol
LogP10.70
Rot. Bonds1

About 5-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),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide

5-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),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide (PubChem CID 134428407) has the molecular formula C42H25NO3S and a molecular weight of 623.73 g/mol. Its IUPAC name is 5-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),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide.

Molecular Properties

Compound Name5-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),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide
PubChem CID134428407
Molecular FormulaC42H25NO3S
Molecular Weight623.73 g/mol
Exact Mass623.16
IUPAC Name5-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),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide
SMILESO=S1(=O)c2ccccc2Oc2cc3c(cc21)-c1ccc(-n2c4ccccc4c4ccccc42)cc1-c1ccccc1-c1ccccc1-3
InChIInChI=1S/C42H25NO3S/c44-47(45)41-20-10-9-19-39(41)46-40-24-35-30-14-4-2-12-28(30)27-11-1-3-13-29(27)34-23-26(21-22-31(34)36(35)25-42(40)47)43-37-17-7-5-15-32(37)33-16-6-8-18-38(33)43/h1-25H/b28-27-,34-29-,35-30-,36-31-
InChIKeyKYAOYKSPYACRQV-ITFCYGSHSA-N
XLogP10.70
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-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),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-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),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide?
The IUPAC name of 5-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),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide (CID 134428407) is 5-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),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide.
What is the SMILES notation for 5-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),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide?
The canonical SMILES for 5-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),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide is O=S1(=O)c2ccccc2Oc2cc3c(cc21)-c1ccc(-n2c4ccccc4c4ccccc42)cc1-c1ccccc1-c1ccccc1-3.
What is the InChIKey of 5-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),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide?
The InChIKey is KYAOYKSPYACRQV-ITFCYGSHSA-N. The full InChI is InChI=1S/C42H25NO3S/c44-47(45)41-20-10-9-19-39(41)46-40-24-35-30-14-4-2-12-28(30)27-11-1-3-13-29(27)34-23-26(21-22-31(34)36(35)25-42(40)47)43-37-17-7-5-15-32(37)33-16-6-8-18-38(33)43/h1-25H/b28-27-,34-29-,35-30-,36-31-.
What are the key properties of 5-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),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide?
5-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),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide has a molecular weight of 623.73 g/mol, XLogP of 10.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-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),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide is sourced from PubChem (CID 134428407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).