21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene

C46H26N2S2 — CID 139337392

IUPAC21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene
SMILESc1cc(-c2cccc(-c3cccc4c3sc3nc5c6ccccc6c6ccccc6c5nc34)c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C46H26N2S2/c1-3-18-36-33(15-1)34-16-2-4-19-37(34)42-41(36)47-43-39-23-10-21-32(45(39)50-46(43)48-42)30-14-8-12-28(26-30)27-11-7-13-29(25-27)31-20-9-22-38-35-17-5-6-24-40(35)49-44(31)38/h1-26H
InChIKeyMQBBRQNQUUIROM-UHFFFAOYSA-N
MW670.86 g/mol
LogP13.67
Rot. Bonds3

About 21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene

21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene (PubChem CID 139337392) has the molecular formula C46H26N2S2 and a molecular weight of 670.86 g/mol. Its IUPAC name is 21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene.

Molecular Properties

Compound Name21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene
PubChem CID139337392
Molecular FormulaC46H26N2S2
Molecular Weight670.86 g/mol
Exact Mass670.15
IUPAC Name21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene
SMILESc1cc(-c2cccc(-c3cccc4c3sc3nc5c6ccccc6c6ccccc6c5nc34)c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C46H26N2S2/c1-3-18-36-33(15-1)34-16-2-4-19-37(34)42-41(36)47-43-39-23-10-21-32(45(39)50-46(43)48-42)30-14-8-12-28(26-30)27-11-7-13-29(25-27)31-20-9-22-38-35-17-5-6-24-40(35)49-44(31)38/h1-26H
InChIKeyMQBBRQNQUUIROM-UHFFFAOYSA-N
XLogP13.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.86
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene with MolForge

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Related Compounds

6-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 146600343
4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene
CID 87423549
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene
CID 144724779
2-dibenzothiophen-4-yl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine
CID 122677137
2-(3-dibenzothiophen-4-ylphenyl)-3-propan-2-ylphenanthro[9,10-b]pyrazine
CID 58410239
2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline
CID 134273557
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-(3-phenanthren-9-ylphenyl)dibenzothiophene;4-[4-[3-[3-(3-phenanthren-9-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophene;4-[4-[3-[3-(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophene
CID 157203788
3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-[9,9-dimethyl-7-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 158509894

Frequently Asked Questions

What is the IUPAC name of 21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene?
The IUPAC name of 21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene (CID 139337392) is 21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene.
What is the SMILES notation for 21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene?
The canonical SMILES for 21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene is c1cc(-c2cccc(-c3cccc4c3sc3nc5c6ccccc6c6ccccc6c5nc34)c2)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene?
The InChIKey is MQBBRQNQUUIROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2S2/c1-3-18-36-33(15-1)34-16-2-4-19-37(34)42-41(36)47-43-39-23-10-21-32(45(39)50-46(43)48-42)30-14-8-12-28(26-30)27-11-7-13-29(25-27)31-20-9-22-38-35-17-5-6-24-40(35)49-44(31)38/h1-26H.
What are the key properties of 21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene?
21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene has a molecular weight of 670.86 g/mol, XLogP of 13.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene is sourced from PubChem (CID 139337392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).