3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-ylphenoxathiine 10,10-dioxide

C40H24N2O3S — CID 134335115

IUPAC3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-ylphenoxathiine 10,10-dioxide
SMILESO=S1(=O)c2ccc(N3c4ccccc4-c4cccc5cccc3c45)cc2Oc2cc(-n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C40H24N2O3S/c43-46(44)38-21-19-26(41-32-15-4-1-11-28(32)29-12-2-5-16-33(29)41)23-36(38)45-37-24-27(20-22-39(37)46)42-34-17-6-3-13-30(34)31-14-7-9-25-10-8-18-35(42)40(25)31/h1-24H
InChIKeyPKWCXYHAMUUFEO-UHFFFAOYSA-N
MW612.71 g/mol
LogP10.33
Rot. Bonds2

About 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-ylphenoxathiine 10,10-dioxide

3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-ylphenoxathiine 10,10-dioxide (PubChem CID 134335115) has the molecular formula C40H24N2O3S and a molecular weight of 612.71 g/mol. Its IUPAC name is 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-ylphenoxathiine 10,10-dioxide.

Molecular Properties

Compound Name3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-ylphenoxathiine 10,10-dioxide
PubChem CID134335115
Molecular FormulaC40H24N2O3S
Molecular Weight612.71 g/mol
Exact Mass612.15
IUPAC Name3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-ylphenoxathiine 10,10-dioxide
SMILESO=S1(=O)c2ccc(N3c4ccccc4-c4cccc5cccc3c45)cc2Oc2cc(-n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C40H24N2O3S/c43-46(44)38-21-19-26(41-32-15-4-1-11-28(32)29-12-2-5-16-33(29)41)23-36(38)45-37-24-27(20-22-39(37)46)42-34-17-6-3-13-30(34)31-14-7-9-25-10-8-18-35(42)40(25)31/h1-24H
InChIKeyPKWCXYHAMUUFEO-UHFFFAOYSA-N
XLogP10.33
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-ylphenoxathiine 10,10-dioxide with MolForge

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

Launch Full Analysis

Related Compounds

2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-yl-9,9-dimethylthioxanthene 10,10-dioxide;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-9,9-dimethyl-10,10-dioxo-N,N-diphenylthioxanthen-2-amine;8-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-5,5-dioxo-N,N-diphenyldibenzothiophen-2-amine;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-10,10-dioxo-N,N-diphenylphenoxathiin-3-amine
CID 161432494
12-phenyl-16-(9-phenylcarbazol-3-yl)-5λ6-thia-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene 5,5-dioxide
CID 146950556
N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N,9-diphenylcarbazol-2-amine
CID 129133869
21-[3,5-di(carbazol-9-yl)phenyl]-14-oxa-21-azapentacyclo[20.4.0.02,7.08,13.015,20]hexacosa-1(26),2,4,6,8,10,12,15,17,19,22,24-dodecaene
CID 165066017
3-carbazol-9-yldibenzothiophene 5,5-dioxide
CID 135131341
12-phenyl-16-(9-phenylcarbazol-3-yl)-5λ4-thia-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene 5-oxide
CID 149351172
N-[9-(4-fluorophenyl)carbazol-3-yl]-8-phenyl-N-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine
CID 129092254
28-carbazol-9-yl-14-oxa-1-azaheptacyclo[19.10.1.02,7.08,13.015,20.025,32.026,31]dotriaconta-2,4,6,8,10,12,15,17,19,21,23,25(32),26(31),27,29-pentadecaene
CID 177285260
9-(10,10-diphenylphenoxathiin-3-yl)carbazole
CID 138482274
2-phenoxazin-10-ylthianthrene 5,5,10,10-tetraoxide
CID 144851825
2,8-di(carbazol-9-yl)-10-phenylphenoxazine
CID 126612244
8-[4-(9-phenylcarbazol-4-yl)quinazolin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 146214108

Frequently Asked Questions

What is the IUPAC name of 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-ylphenoxathiine 10,10-dioxide?
The IUPAC name of 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-ylphenoxathiine 10,10-dioxide (CID 134335115) is 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-ylphenoxathiine 10,10-dioxide.
What is the SMILES notation for 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-ylphenoxathiine 10,10-dioxide?
The canonical SMILES for 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-ylphenoxathiine 10,10-dioxide is O=S1(=O)c2ccc(N3c4ccccc4-c4cccc5cccc3c45)cc2Oc2cc(-n3c4ccccc4c4ccccc43)ccc21.
What is the InChIKey of 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-ylphenoxathiine 10,10-dioxide?
The InChIKey is PKWCXYHAMUUFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2O3S/c43-46(44)38-21-19-26(41-32-15-4-1-11-28(32)29-12-2-5-16-33(29)41)23-36(38)45-37-24-27(20-22-39(37)46)42-34-17-6-3-13-30(34)31-14-7-9-25-10-8-18-35(42)40(25)31/h1-24H.
What are the key properties of 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-ylphenoxathiine 10,10-dioxide?
3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-ylphenoxathiine 10,10-dioxide has a molecular weight of 612.71 g/mol, XLogP of 10.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-ylphenoxathiine 10,10-dioxide is sourced from PubChem (CID 134335115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).