10-phenyl-3-[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 118517043

IUPAC10-phenyl-3-[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(N2c3ccccc3Oc3cc(-c4ccc5sc6ccc(-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)35-22-25-43-45(47-35)46-44(52-43)26-23-36(48-46)30-20-24-39-42(28-30)51-41-18-10-9-17-38(41)50(39)32-13-5-2-6-14-32/h1-28H
InChIKeyROXWERMMCNUNGA-UHFFFAOYSA-N
MW684.82 g/mol
LogP12.85
Rot. Bonds4

About 10-phenyl-3-[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-3-[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 118517043) has the molecular formula C46H28N4OS and a molecular weight of 684.82 g/mol. Its IUPAC name is 10-phenyl-3-[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-3-[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 CID118517043
Molecular FormulaC46H28N4OS
Molecular Weight684.82 g/mol
Exact Mass684.20
IUPAC Name10-phenyl-3-[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(N2c3ccccc3Oc3cc(-c4ccc5sc6ccc(-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)35-22-25-43-45(47-35)46-44(52-43)26-23-36(48-46)30-20-24-39-42(28-30)51-41-18-10-9-17-38(41)50(39)32-13-5-2-6-14-32/h1-28H
InChIKeyROXWERMMCNUNGA-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-3-[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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-3-[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-3-[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 118517043) is 10-phenyl-3-[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-3-[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-3-[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(N2c3ccccc3Oc3cc(-c4ccc5sc6ccc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)nc6c5n4)ccc32)cc1.
What is the InChIKey of 10-phenyl-3-[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 ROXWERMMCNUNGA-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)35-22-25-43-45(47-35)46-44(52-43)26-23-36(48-46)30-20-24-39-42(28-30)51-41-18-10-9-17-38(41)50(39)32-13-5-2-6-14-32/h1-28H.
What are the key properties of 10-phenyl-3-[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-3-[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-3-[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 118517043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).