24-dibenzothiophen-4-yl-10,18-diphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene

C48H28BNS2 — CID 174034849

IUPAC24-dibenzothiophen-4-yl-10,18-diphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene
SMILESc1ccc(-c2ccc3c(c2)Sc2cc(-c4cccc5c4sc4ccccc45)cc4c2B3c2ccc(-c3ccccc3)c3c5ccccc5n-4c23)cc1
InChIInChI=1S/C48H28BNS2/c1-3-12-29(13-4-1)31-22-24-38-43(27-31)51-44-28-32(34-18-11-19-36-35-16-8-10-21-42(35)52-48(34)36)26-41-46(44)49(38)39-25-23-33(30-14-5-2-6-15-30)45-37-17-7-9-20-40(37)50(41)47(39)45/h1-28H
InChIKeyXFQZXTODGOIBAY-UHFFFAOYSA-N
MW693.71 g/mol
LogP11.45
Rot. Bonds3

About 24-dibenzothiophen-4-yl-10,18-diphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene

24-dibenzothiophen-4-yl-10,18-diphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene (PubChem CID 174034849) has the molecular formula C48H28BNS2 and a molecular weight of 693.71 g/mol. Its IUPAC name is 24-dibenzothiophen-4-yl-10,18-diphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene.

Molecular Properties

Compound Name24-dibenzothiophen-4-yl-10,18-diphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene
PubChem CID174034849
Molecular FormulaC48H28BNS2
Molecular Weight693.71 g/mol
Exact Mass693.18
IUPAC Name24-dibenzothiophen-4-yl-10,18-diphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene
SMILESc1ccc(-c2ccc3c(c2)Sc2cc(-c4cccc5c4sc4ccccc45)cc4c2B3c2ccc(-c3ccccc3)c3c5ccccc5n-4c23)cc1
InChIInChI=1S/C48H28BNS2/c1-3-12-29(13-4-1)31-22-24-38-43(27-31)51-44-28-32(34-18-11-19-36-35-16-8-10-21-42(35)52-48(34)36)26-41-46(44)49(38)39-25-23-33(30-14-5-2-6-15-30)45-37-17-7-9-20-40(37)50(41)47(39)45/h1-28H
InChIKeyXFQZXTODGOIBAY-UHFFFAOYSA-N
XLogP11.45
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.71
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 24-dibenzothiophen-4-yl-10,18-diphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene 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

18-(5,17-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-27-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 171449759
27-(5,17-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,18-dithia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 171449841
N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)aniline
CID 155396548
9-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126580043
N-(4-carbazol-9-ylphenyl)-4-dibenzothiophen-4-yl-N-[4-(3,5-diphenylphenyl)phenyl]aniline
CID 70808732
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-4-phenylaniline
CID 164831578
9-(4-dibenzothiophen-4-ylphenyl)-5-(3-phenylphenyl)-3-[9-(2-phenylphenyl)carbazol-3-yl]carbazole
CID 139319601
4-[9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazol-3-yl]-N,N-diphenylaniline
CID 90131943
5-(4-dibenzothiophen-4-ylphenyl)-7-phenyl-2-(3-phenylphenyl)indolo[2,3-b]carbazole
CID 126579925
27-[4-(5,17-dimethyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-18-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 171449798
3,9-bis(4-dibenzothiophen-4-ylphenyl)carbazole
CID 121449396
N,N-diphenyl-10,27-dithia-1-aza-20-boranonacyclo[17.13.1.120,28.02,7.08,33.09,17.011,16.021,26.032,34]tetratriaconta-2,4,6,8(33),9(17),11,13,15,18,21,23,25,28,30,32(34)-pentadecaen-30-amine
CID 170519911

Frequently Asked Questions

What is the IUPAC name of 24-dibenzothiophen-4-yl-10,18-diphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene?
The IUPAC name of 24-dibenzothiophen-4-yl-10,18-diphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene (CID 174034849) is 24-dibenzothiophen-4-yl-10,18-diphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene.
What is the SMILES notation for 24-dibenzothiophen-4-yl-10,18-diphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene?
The canonical SMILES for 24-dibenzothiophen-4-yl-10,18-diphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene is c1ccc(-c2ccc3c(c2)Sc2cc(-c4cccc5c4sc4ccccc45)cc4c2B3c2ccc(-c3ccccc3)c3c5ccccc5n-4c23)cc1.
What is the InChIKey of 24-dibenzothiophen-4-yl-10,18-diphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene?
The InChIKey is XFQZXTODGOIBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28BNS2/c1-3-12-29(13-4-1)31-22-24-38-43(27-31)51-44-28-32(34-18-11-19-36-35-16-8-10-21-42(35)52-48(34)36)26-41-46(44)49(38)39-25-23-33(30-14-5-2-6-15-30)45-37-17-7-9-20-40(37)50(41)47(39)45/h1-28H.
What are the key properties of 24-dibenzothiophen-4-yl-10,18-diphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene?
24-dibenzothiophen-4-yl-10,18-diphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene has a molecular weight of 693.71 g/mol, XLogP of 11.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 24-dibenzothiophen-4-yl-10,18-diphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 174034849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).