13-benzo[b][1,4]benzoxaborinin-10-yl-8-phenylindolo[3,2-a]phenothiazine

C36H23BN2OS — CID 168759644

IUPAC13-benzo[b][1,4]benzoxaborinin-10-yl-8-phenylindolo[3,2-a]phenothiazine
SMILESc1ccc(-n2c3ccccc3c3c4c(ccc32)Sc2ccccc2N4B2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C36H23BN2OS/c1-2-12-24(13-3-1)38-28-17-7-4-14-25(28)35-30(38)22-23-34-36(35)39(29-18-8-11-21-33(29)41-34)37-26-15-5-9-19-31(26)40-32-20-10-6-16-27(32)37/h1-23H
InChIKeyAPISVBRYJBDGPC-UHFFFAOYSA-N
MW542.47 g/mol
LogP8.30
Rot. Bonds2

About 13-benzo[b][1,4]benzoxaborinin-10-yl-8-phenylindolo[3,2-a]phenothiazine

13-benzo[b][1,4]benzoxaborinin-10-yl-8-phenylindolo[3,2-a]phenothiazine (PubChem CID 168759644) has the molecular formula C36H23BN2OS and a molecular weight of 542.47 g/mol. Its IUPAC name is 13-benzo[b][1,4]benzoxaborinin-10-yl-8-phenylindolo[3,2-a]phenothiazine.

Molecular Properties

Compound Name13-benzo[b][1,4]benzoxaborinin-10-yl-8-phenylindolo[3,2-a]phenothiazine
PubChem CID168759644
Molecular FormulaC36H23BN2OS
Molecular Weight542.47 g/mol
Exact Mass542.16
IUPAC Name13-benzo[b][1,4]benzoxaborinin-10-yl-8-phenylindolo[3,2-a]phenothiazine
SMILESc1ccc(-n2c3ccccc3c3c4c(ccc32)Sc2ccccc2N4B2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C36H23BN2OS/c1-2-12-24(13-3-1)38-28-17-7-4-14-25(28)35-30(38)22-23-34-36(35)39(29-18-8-11-21-33(29)41-34)37-26-15-5-9-19-31(26)40-32-20-10-6-16-27(32)37/h1-23H
InChIKeyAPISVBRYJBDGPC-UHFFFAOYSA-N
XLogP8.30
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.47
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]phenothiazine
CID 118504657
13-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-8,8-dimethyl-5-phenylindolo[2,3-c]acridine
CID 168759787
5-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-12-phenylindolo[3,2-c]carbazole
CID 159116469
33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-octadecaene
CID 140834870
32,37-diphenyl-2,32,37-triaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.025,33.026,31]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25(33),26,28,30,34,39-octadecaene
CID 140834737
21,29,38-triphenyl-25-oxa-12,42-dithia-21,29,38-triaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene
CID 164760119
14-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-methyl-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 174112053
12-carbazol-9-yl-9-oxa-1,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,21.022,29.023,28.014,30]triaconta-3,5,7,10,12,14(30),16,18,20,22(29),23,25,27-tridecaene
CID 166586931
20,20-dimethyl-29-phenyl-7-oxa-14,29-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),21(33),22(30),23,25,27,31-pentadecaene
CID 170544129
9-phenyl-14-[10-(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-nonaen-9-yl)anthracen-9-yl]-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 170394033
10-benzo[b][1,4]benzoxaborinin-10-ylphenoxazine
CID 168759672
21,29,38,42-tetraphenyl-25-oxa-12-thia-21,29,38,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene
CID 164760098

Frequently Asked Questions

What is the IUPAC name of 13-benzo[b][1,4]benzoxaborinin-10-yl-8-phenylindolo[3,2-a]phenothiazine?
The IUPAC name of 13-benzo[b][1,4]benzoxaborinin-10-yl-8-phenylindolo[3,2-a]phenothiazine (CID 168759644) is 13-benzo[b][1,4]benzoxaborinin-10-yl-8-phenylindolo[3,2-a]phenothiazine.
What is the SMILES notation for 13-benzo[b][1,4]benzoxaborinin-10-yl-8-phenylindolo[3,2-a]phenothiazine?
The canonical SMILES for 13-benzo[b][1,4]benzoxaborinin-10-yl-8-phenylindolo[3,2-a]phenothiazine is c1ccc(-n2c3ccccc3c3c4c(ccc32)Sc2ccccc2N4B2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 13-benzo[b][1,4]benzoxaborinin-10-yl-8-phenylindolo[3,2-a]phenothiazine?
The InChIKey is APISVBRYJBDGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23BN2OS/c1-2-12-24(13-3-1)38-28-17-7-4-14-25(28)35-30(38)22-23-34-36(35)39(29-18-8-11-21-33(29)41-34)37-26-15-5-9-19-31(26)40-32-20-10-6-16-27(32)37/h1-23H.
What are the key properties of 13-benzo[b][1,4]benzoxaborinin-10-yl-8-phenylindolo[3,2-a]phenothiazine?
13-benzo[b][1,4]benzoxaborinin-10-yl-8-phenylindolo[3,2-a]phenothiazine has a molecular weight of 542.47 g/mol, XLogP of 8.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-benzo[b][1,4]benzoxaborinin-10-yl-8-phenylindolo[3,2-a]phenothiazine is sourced from PubChem (CID 168759644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).