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

C46H28N4OS — CID 118517165

IUPAC4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(N2c3ccccc3Sc3cc(-c4ccc5oc6ccc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)nc6c5n4)ccc32)cc1
InChIInChI=1S/C46H28N4OS/c1-3-11-31(12-4-1)49-37-16-8-7-15-33(37)34-21-19-29(27-40(34)49)35-22-25-41-45(47-35)46-42(51-41)26-23-36(48-46)30-20-24-39-44(28-30)52-43-18-10-9-17-38(43)50(39)32-13-5-2-6-14-32/h1-28H
InChIKeyMMEAOOTUKZOQNV-UHFFFAOYSA-N
MW684.82 g/mol
LogP12.74
Rot. Bonds4

About 4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-3-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-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 118517165) 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-3-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-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID118517165
Molecular FormulaC46H28N4OS
Molecular Weight684.82 g/mol
Exact Mass684.20
IUPAC Name4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(N2c3ccccc3Sc3cc(-c4ccc5oc6ccc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)nc6c5n4)ccc32)cc1
InChIInChI=1S/C46H28N4OS/c1-3-11-31(12-4-1)49-37-16-8-7-15-33(37)34-21-19-29(27-40(34)49)35-22-25-41-45(47-35)46-42(51-41)26-23-36(48-46)30-20-24-39-44(28-30)52-43-18-10-9-17-38(43)50(39)32-13-5-2-6-14-32/h1-28H
InChIKeyMMEAOOTUKZOQNV-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-3-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-3-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-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 118517165) is 4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-3-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-3-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-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1ccc(N2c3ccccc3Sc3cc(-c4ccc5oc6ccc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)nc6c5n4)ccc32)cc1.
What is the InChIKey of 4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is MMEAOOTUKZOQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4OS/c1-3-11-31(12-4-1)49-37-16-8-7-15-33(37)34-21-19-29(27-40(34)49)35-22-25-41-45(47-35)46-42(51-41)26-23-36(48-46)30-20-24-39-44(28-30)52-43-18-10-9-17-38(43)50(39)32-13-5-2-6-14-32/h1-28H.
What are the key properties of 4-(9-phenylcarbazol-2-yl)-12-(10-phenylphenothiazin-3-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-3-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-3-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 118517165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).