10-phenyl-4-[12-(9-phenylcarbazol-2-yl)-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenoxazine

C46H28N4OS — CID 118517044

IUPAC10-phenyl-4-[12-(9-phenylcarbazol-2-yl)-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenoxazine
SMILESc1ccc(N2c3ccccc3Oc3c(-c4ccc5sc6ccc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)nc6c5n4)cccc32)cc1
InChIInChI=1S/C46H28N4OS/c1-3-12-30(13-4-1)49-37-18-8-7-16-32(37)33-23-22-29(28-40(33)49)35-24-26-42-44(47-35)45-43(52-42)27-25-36(48-45)34-17-11-20-39-46(34)51-41-21-10-9-19-38(41)50(39)31-14-5-2-6-15-31/h1-28H
InChIKeyOQAXJUSVGVZQRF-UHFFFAOYSA-N
MW684.82 g/mol
LogP12.85
Rot. Bonds4

About 10-phenyl-4-[12-(9-phenylcarbazol-2-yl)-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenoxazine

10-phenyl-4-[12-(9-phenylcarbazol-2-yl)-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenoxazine (PubChem CID 118517044) has the molecular formula C46H28N4OS and a molecular weight of 684.82 g/mol. Its IUPAC name is 10-phenyl-4-[12-(9-phenylcarbazol-2-yl)-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenoxazine.

Molecular Properties

Compound Name10-phenyl-4-[12-(9-phenylcarbazol-2-yl)-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenoxazine
PubChem CID118517044
Molecular FormulaC46H28N4OS
Molecular Weight684.82 g/mol
Exact Mass684.20
IUPAC Name10-phenyl-4-[12-(9-phenylcarbazol-2-yl)-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenoxazine
SMILESc1ccc(N2c3ccccc3Oc3c(-c4ccc5sc6ccc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)nc6c5n4)cccc32)cc1
InChIInChI=1S/C46H28N4OS/c1-3-12-30(13-4-1)49-37-18-8-7-16-32(37)33-23-22-29(28-40(33)49)35-24-26-42-44(47-35)45-43(52-42)27-25-36(48-45)34-17-11-20-39-46(34)51-41-21-10-9-19-38(41)50(39)31-14-5-2-6-15-31/h1-28H
InChIKeyOQAXJUSVGVZQRF-UHFFFAOYSA-N
XLogP12.85
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.82
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-phenyl-4-[12-(9-phenylcarbazol-2-yl)-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-phenyl-4-[12-(9-phenylcarbazol-2-yl)-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenoxazine?
The IUPAC name of 10-phenyl-4-[12-(9-phenylcarbazol-2-yl)-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenoxazine (CID 118517044) is 10-phenyl-4-[12-(9-phenylcarbazol-2-yl)-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenoxazine.
What is the SMILES notation for 10-phenyl-4-[12-(9-phenylcarbazol-2-yl)-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenoxazine?
The canonical SMILES for 10-phenyl-4-[12-(9-phenylcarbazol-2-yl)-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenoxazine is c1ccc(N2c3ccccc3Oc3c(-c4ccc5sc6ccc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)nc6c5n4)cccc32)cc1.
What is the InChIKey of 10-phenyl-4-[12-(9-phenylcarbazol-2-yl)-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenoxazine?
The InChIKey is OQAXJUSVGVZQRF-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(28-40(33)49)35-24-26-42-44(47-35)45-43(52-42)27-25-36(48-45)34-17-11-20-39-46(34)51-41-21-10-9-19-38(41)50(39)31-14-5-2-6-15-31/h1-28H.
What are the key properties of 10-phenyl-4-[12-(9-phenylcarbazol-2-yl)-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenoxazine?
10-phenyl-4-[12-(9-phenylcarbazol-2-yl)-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenoxazine has a molecular weight of 684.82 g/mol, XLogP of 12.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-4-[12-(9-phenylcarbazol-2-yl)-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenoxazine is sourced from PubChem (CID 118517044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).