9-carbazol-9-yl-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2,4,6,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide

C42H25NO3S — CID 134428404

IUPAC9-carbazol-9-yl-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2,4,6,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide
SMILESO=S1(=O)c2ccccc2Oc2cc3c(cc21)-c1ccccc1-c1c(cccc1-n1c2ccccc2c2ccccc21)-c1ccccc1-3
InChIInChI=1S/C42H25NO3S/c44-47(45)40-23-10-9-22-38(40)46-39-24-33-27-13-2-1-12-26(27)32-18-11-21-37(42(32)31-17-4-3-14-28(31)34(33)25-41(39)47)43-35-19-7-5-15-29(35)30-16-6-8-20-36(30)43/h1-25H/b32-26-,33-27-,34-28-,42-31+
InChIKeyOPYDWSQTBOLSRY-BEZXLWOISA-N
MW623.73 g/mol
LogP10.70
Rot. Bonds1

About 9-carbazol-9-yl-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2,4,6,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide

9-carbazol-9-yl-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2,4,6,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide (PubChem CID 134428404) has the molecular formula C42H25NO3S and a molecular weight of 623.73 g/mol. Its IUPAC name is 9-carbazol-9-yl-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2,4,6,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide.

Molecular Properties

Compound Name9-carbazol-9-yl-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2,4,6,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide
PubChem CID134428404
Molecular FormulaC42H25NO3S
Molecular Weight623.73 g/mol
Exact Mass623.16
IUPAC Name9-carbazol-9-yl-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2,4,6,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide
SMILESO=S1(=O)c2ccccc2Oc2cc3c(cc21)-c1ccccc1-c1c(cccc1-n1c2ccccc2c2ccccc21)-c1ccccc1-3
InChIInChI=1S/C42H25NO3S/c44-47(45)40-23-10-9-22-38(40)46-39-24-33-27-13-2-1-12-26(27)32-18-11-21-37(42(32)31-17-4-3-14-28(31)34(33)25-41(39)47)43-35-19-7-5-15-29(35)30-16-6-8-20-36(30)43/h1-25H/b32-26-,33-27-,34-28-,42-31+
InChIKeyOPYDWSQTBOLSRY-BEZXLWOISA-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 9-carbazol-9-yl-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2,4,6,8(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 9-carbazol-9-yl-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2,4,6,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide?
The IUPAC name of 9-carbazol-9-yl-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2,4,6,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide (CID 134428404) is 9-carbazol-9-yl-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2,4,6,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide.
What is the SMILES notation for 9-carbazol-9-yl-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2,4,6,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide?
The canonical SMILES for 9-carbazol-9-yl-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2,4,6,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide is O=S1(=O)c2ccccc2Oc2cc3c(cc21)-c1ccccc1-c1c(cccc1-n1c2ccccc2c2ccccc21)-c1ccccc1-3.
What is the InChIKey of 9-carbazol-9-yl-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2,4,6,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide?
The InChIKey is OPYDWSQTBOLSRY-BEZXLWOISA-N. The full InChI is InChI=1S/C42H25NO3S/c44-47(45)40-23-10-9-22-38(40)46-39-24-33-27-13-2-1-12-26(27)32-18-11-21-37(42(32)31-17-4-3-14-28(31)34(33)25-41(39)47)43-35-19-7-5-15-29(35)30-16-6-8-20-36(30)43/h1-25H/b32-26-,33-27-,34-28-,42-31+.
What are the key properties of 9-carbazol-9-yl-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2,4,6,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide?
9-carbazol-9-yl-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2,4,6,8(13),9,11,14,16,18,20,22(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 9-carbazol-9-yl-23-oxa-30λ6-thiaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2,4,6,8(13),9,11,14,16,18,20,22(31),24,26,28-pentadecaene 30,30-dioxide is sourced from PubChem (CID 134428404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).