18-dibenzothiophen-4-yl-21-oxa-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

C36H20BNOS — CID 153304627

IUPAC18-dibenzothiophen-4-yl-21-oxa-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
SMILESc1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1ccc(-c3cccc4c3sc3ccccc34)cc1O2
InChIInChI=1S/C36H20BNOS/c1-3-14-29-23(8-1)25-11-6-13-28-35(25)38(29)30-15-7-16-31-34(30)37(28)27-19-18-21(20-32(27)39-31)22-10-5-12-26-24-9-2-4-17-33(24)40-36(22)26/h1-20H
InChIKeyXBLMISCDWHRLMK-UHFFFAOYSA-N
MW525.44 g/mol
LogP7.75
Rot. Bonds1

About 18-dibenzothiophen-4-yl-21-oxa-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

18-dibenzothiophen-4-yl-21-oxa-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 153304627) has the molecular formula C36H20BNOS and a molecular weight of 525.44 g/mol. Its IUPAC name is 18-dibenzothiophen-4-yl-21-oxa-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 Name18-dibenzothiophen-4-yl-21-oxa-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 CID153304627
Molecular FormulaC36H20BNOS
Molecular Weight525.44 g/mol
Exact Mass525.14
IUPAC Name18-dibenzothiophen-4-yl-21-oxa-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
SMILESc1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1ccc(-c3cccc4c3sc3ccccc34)cc1O2
InChIInChI=1S/C36H20BNOS/c1-3-14-29-23(8-1)25-11-6-13-28-35(25)38(29)30-15-7-16-31-34(30)37(28)27-19-18-21(20-32(27)39-31)22-10-5-12-26-24-9-2-4-17-33(24)40-36(22)26/h1-20H
InChIKeyXBLMISCDWHRLMK-UHFFFAOYSA-N
XLogP7.75
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.44
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18-dibenzothiophen-4-yl-21-oxa-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

10-(3-dibenzothiophen-4-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 126605227
4-(3-dibenzothiophen-4-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 123436413
10-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 164795662
5,17-bis[2,3-di(carbazol-9-yl)phenyl]-11-(3,5-diphenylphenyl)-14-(2-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 169015172
30,34-dioxa-15,49-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene
CID 162485407
9-[2,3-di(carbazol-9-yl)-5-(4-dibenzothiophen-4-ylphenyl)phenyl]carbazole
CID 163960448
N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)aniline
CID 155396548
1-dibenzothiophen-3-yl-9-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]carbazole
CID 166037126
4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 156624975
4-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-N,N-diphenylaniline
CID 118086505
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
5-(4-dibenzothiophen-4-ylphenyl)-11-(2-phenylphenyl)indolo[3,2-b]carbazole
CID 126580053

Frequently Asked Questions

What is the IUPAC name of 18-dibenzothiophen-4-yl-21-oxa-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 18-dibenzothiophen-4-yl-21-oxa-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 153304627) is 18-dibenzothiophen-4-yl-21-oxa-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 18-dibenzothiophen-4-yl-21-oxa-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 18-dibenzothiophen-4-yl-21-oxa-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 c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1ccc(-c3cccc4c3sc3ccccc34)cc1O2.
What is the InChIKey of 18-dibenzothiophen-4-yl-21-oxa-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 XBLMISCDWHRLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20BNOS/c1-3-14-29-23(8-1)25-11-6-13-28-35(25)38(29)30-15-7-16-31-34(30)37(28)27-19-18-21(20-32(27)39-31)22-10-5-12-26-24-9-2-4-17-33(24)40-36(22)26/h1-20H.
What are the key properties of 18-dibenzothiophen-4-yl-21-oxa-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?
18-dibenzothiophen-4-yl-21-oxa-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 525.44 g/mol, XLogP of 7.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-dibenzothiophen-4-yl-21-oxa-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 153304627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).