9-dibenzothiophen-3-yl-22-phenyl-9,22-diazahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

C40H24N2S — CID 122465459

IUPAC9-dibenzothiophen-3-yl-22-phenyl-9,22-diazahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
SMILESc1ccc(-n2c3ccccc3c3cc4ccc5c(c4cc32)c2ccccc2n5-c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C40H24N2S/c1-2-10-26(11-3-1)41-34-15-7-4-12-28(34)33-22-25-18-21-36-40(32(25)24-37(33)41)31-14-5-8-16-35(31)42(36)27-19-20-30-29-13-6-9-17-38(29)43-39(30)23-27/h1-24H
InChIKeyJXMWAVKUGPJRHG-UHFFFAOYSA-N
MW564.71 g/mol
LogP11.40
Rot. Bonds2

About 9-dibenzothiophen-3-yl-22-phenyl-9,22-diazahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

9-dibenzothiophen-3-yl-22-phenyl-9,22-diazahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 122465459) has the molecular formula C40H24N2S and a molecular weight of 564.71 g/mol. Its IUPAC name is 9-dibenzothiophen-3-yl-22-phenyl-9,22-diazahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name9-dibenzothiophen-3-yl-22-phenyl-9,22-diazahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
PubChem CID122465459
Molecular FormulaC40H24N2S
Molecular Weight564.71 g/mol
Exact Mass564.17
IUPAC Name9-dibenzothiophen-3-yl-22-phenyl-9,22-diazahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
SMILESc1ccc(-n2c3ccccc3c3cc4ccc5c(c4cc32)c2ccccc2n5-c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C40H24N2S/c1-2-10-26(11-3-1)41-34-15-7-4-12-28(34)33-22-25-18-21-36-40(32(25)24-37(33)41)31-14-5-8-16-35(31)42(36)27-19-20-30-29-13-6-9-17-38(29)43-39(30)23-27/h1-24H
InChIKeyJXMWAVKUGPJRHG-UHFFFAOYSA-N
XLogP11.40
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-dibenzothiophen-3-yl-22-phenyl-9,22-diazahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene 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

22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane
CID 145261554
7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole
CID 89472332
5-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170393989
3-(9-dibenzothiophen-3-ylcarbazol-3-yl)-6-phenyl-9-(4-phenylphenyl)carbazole
CID 170072646
5-(4-dibenzothiophen-3-ylphenyl)-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 171414679
3-(9-dibenzothiophen-3-ylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;3-[9-(9-naphthalen-2-ylcarbazol-3-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole;3-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole;3-[9-(9-phenylcarbazol-4-yl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 165044715
3-dibenzothiophen-3-yl-9-phenylcarbazole
CID 121324897
5-dibenzothiophen-2-yl-12-dibenzothiophen-3-ylindolo[3,2-c]carbazole
CID 170393793
2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-5-phenylbenzo[b]carbazole
CID 167243996
dibenzothiophene;9-phenylcarbazole
CID 142415981
25-(3-carbazol-9-ylphenyl)-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
CID 142289589
22-[7-(9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621526

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-3-yl-22-phenyl-9,22-diazahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 9-dibenzothiophen-3-yl-22-phenyl-9,22-diazahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (CID 122465459) is 9-dibenzothiophen-3-yl-22-phenyl-9,22-diazahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 9-dibenzothiophen-3-yl-22-phenyl-9,22-diazahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 9-dibenzothiophen-3-yl-22-phenyl-9,22-diazahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is c1ccc(-n2c3ccccc3c3cc4ccc5c(c4cc32)c2ccccc2n5-c2ccc3c(c2)sc2ccccc23)cc1.
What is the InChIKey of 9-dibenzothiophen-3-yl-22-phenyl-9,22-diazahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?
The InChIKey is JXMWAVKUGPJRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2S/c1-2-10-26(11-3-1)41-34-15-7-4-12-28(34)33-22-25-18-21-36-40(32(25)24-37(33)41)31-14-5-8-16-35(31)42(36)27-19-20-30-29-13-6-9-17-38(29)43-39(30)23-27/h1-24H.
What are the key properties of 9-dibenzothiophen-3-yl-22-phenyl-9,22-diazahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?
9-dibenzothiophen-3-yl-22-phenyl-9,22-diazahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene has a molecular weight of 564.71 g/mol, XLogP of 11.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-3-yl-22-phenyl-9,22-diazahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 122465459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).