4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-1-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C46H28N4OS — CID 118517171

IUPAC4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-1-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(N2c3ccccc3Sc3cccc(-c4ccc5oc6ccc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)nc6c5n4)c32)cc1
InChIInChI=1S/C46H28N4OS/c1-3-12-30(13-4-1)49-37-18-8-7-16-32(37)33-23-22-29(28-39(33)49)35-24-26-40-44(47-35)45-41(51-40)27-25-36(48-45)34-17-11-21-43-46(34)50(31-14-5-2-6-15-31)38-19-9-10-20-42(38)52-43/h1-28H
InChIKeyLAZKQCGTIMXOKY-UHFFFAOYSA-N
MW684.82 g/mol
LogP12.74
Rot. Bonds4

About 4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-1-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-1-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 118517171) has the molecular formula C46H28N4OS and a molecular weight of 684.82 g/mol. Its IUPAC name is 4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-1-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-1-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID118517171
Molecular FormulaC46H28N4OS
Molecular Weight684.82 g/mol
Exact Mass684.20
IUPAC Name4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-1-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(N2c3ccccc3Sc3cccc(-c4ccc5oc6ccc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)nc6c5n4)c32)cc1
InChIInChI=1S/C46H28N4OS/c1-3-12-30(13-4-1)49-37-18-8-7-16-32(37)33-23-22-29(28-39(33)49)35-24-26-40-44(47-35)45-41(51-40)27-25-36(48-45)34-17-11-21-43-46(34)50(31-14-5-2-6-15-31)38-19-9-10-20-42(38)52-43/h1-28H
InChIKeyLAZKQCGTIMXOKY-UHFFFAOYSA-N
XLogP12.74
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.82
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-1-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-1-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-1-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 118517171) is 4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-1-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-1-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-1-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1ccc(N2c3ccccc3Sc3cccc(-c4ccc5oc6ccc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)nc6c5n4)c32)cc1.
What is the InChIKey of 4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-1-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is LAZKQCGTIMXOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4OS/c1-3-12-30(13-4-1)49-37-18-8-7-16-32(37)33-23-22-29(28-39(33)49)35-24-26-40-44(47-35)45-41(51-40)27-25-36(48-45)34-17-11-21-43-46(34)50(31-14-5-2-6-15-31)38-19-9-10-20-42(38)52-43/h1-28H.
What are the key properties of 4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-1-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-1-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 684.82 g/mol, XLogP of 12.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-1-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 118517171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).