10-dibenzothiophen-3-yl-23-(3,5-diphenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene

C54H33NS — CID 121324813

IUPAC10-dibenzothiophen-3-yl-23-(3,5-diphenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cc5c6ccc(-c7ccc8c(c7)sc7ccccc78)cc6c6ccccc6c5cc43)c2)cc1
InChIInChI=1S/C54H33NS/c1-3-13-34(14-4-1)38-27-39(35-15-5-2-6-16-35)29-40(28-38)55-51-21-11-9-19-44(51)50-32-48-43-25-23-36(30-47(43)41-17-7-8-18-42(41)49(48)33-52(50)55)37-24-26-46-45-20-10-12-22-53(45)56-54(46)31-37/h1-33H
InChIKeyQVTDDSMSJORGDD-UHFFFAOYSA-N
MW727.93 g/mol
LogP15.61
Rot. Bonds4

About 10-dibenzothiophen-3-yl-23-(3,5-diphenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene

10-dibenzothiophen-3-yl-23-(3,5-diphenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene (PubChem CID 121324813) has the molecular formula C54H33NS and a molecular weight of 727.93 g/mol. Its IUPAC name is 10-dibenzothiophen-3-yl-23-(3,5-diphenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene.

Molecular Properties

Compound Name10-dibenzothiophen-3-yl-23-(3,5-diphenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
PubChem CID121324813
Molecular FormulaC54H33NS
Molecular Weight727.93 g/mol
Exact Mass727.23
IUPAC Name10-dibenzothiophen-3-yl-23-(3,5-diphenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cc5c6ccc(-c7ccc8c(c7)sc7ccccc78)cc6c6ccccc6c5cc43)c2)cc1
InChIInChI=1S/C54H33NS/c1-3-13-34(14-4-1)38-27-39(35-15-5-2-6-16-35)29-40(28-38)55-51-21-11-9-19-44(51)50-32-48-43-25-23-36(30-47(43)41-17-7-8-18-42(41)49(48)33-52(50)55)37-24-26-46-45-20-10-12-22-53(45)56-54(46)31-37/h1-33H
InChIKeyQVTDDSMSJORGDD-UHFFFAOYSA-N
XLogP15.61
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.93
LogP ≤ 515.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[9-(3-dibenzothiophen-3-yl-5-phenylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 155305939
7-[3,5-bis(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 142356250
11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 167193260
5-(4-dibenzothiophen-3-ylphenyl)-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 171414679
10-dibenzothiophen-2-yl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 121324812
9-dibenzothiophen-3-yl-3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]-6-phenylcarbazole
CID 129265425
3-dibenzothiophen-3-yl-9-phenylcarbazole
CID 121324897
9-[3-(6-dibenzothiophen-2-yl-4-phenyl-2-pyridinyl)-5-triphenylen-2-ylphenyl]carbazole
CID 139500820
7-dibenzothiophen-2-yl-5-(3,5-diphenylphenyl)indolo[2,3-b]carbazole
CID 170111743
10-(9-phenylcarbazol-3-yl)-7-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 160787122
3-(9-dibenzothiophen-3-ylcarbazol-3-yl)-6-phenyl-9-(4-phenylphenyl)carbazole
CID 170072646
7-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193195

Frequently Asked Questions

What is the IUPAC name of 10-dibenzothiophen-3-yl-23-(3,5-diphenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene?
The IUPAC name of 10-dibenzothiophen-3-yl-23-(3,5-diphenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene (CID 121324813) is 10-dibenzothiophen-3-yl-23-(3,5-diphenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene.
What is the SMILES notation for 10-dibenzothiophen-3-yl-23-(3,5-diphenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene?
The canonical SMILES for 10-dibenzothiophen-3-yl-23-(3,5-diphenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene is c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cc5c6ccc(-c7ccc8c(c7)sc7ccccc78)cc6c6ccccc6c5cc43)c2)cc1.
What is the InChIKey of 10-dibenzothiophen-3-yl-23-(3,5-diphenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene?
The InChIKey is QVTDDSMSJORGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NS/c1-3-13-34(14-4-1)38-27-39(35-15-5-2-6-16-35)29-40(28-38)55-51-21-11-9-19-44(51)50-32-48-43-25-23-36(30-47(43)41-17-7-8-18-42(41)49(48)33-52(50)55)37-24-26-46-45-20-10-12-22-53(45)56-54(46)31-37/h1-33H.
What are the key properties of 10-dibenzothiophen-3-yl-23-(3,5-diphenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene?
10-dibenzothiophen-3-yl-23-(3,5-diphenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene has a molecular weight of 727.93 g/mol, XLogP of 15.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-dibenzothiophen-3-yl-23-(3,5-diphenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene is sourced from PubChem (CID 121324813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).