5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine

C41H28BN3S — CID 155644709

IUPAC5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine
SMILESc1ccc(N2c3ccccc3N(c3ccccc3-c3ncccc3B3c4ccccc4Sc4ccccc43)c3ccccc32)cc1
InChIInChI=1S/C41H28BN3S/c1-2-15-29(16-3-1)44-35-22-8-10-24-37(35)45(38-25-11-9-23-36(38)44)34-21-7-4-17-30(34)41-33(20-14-28-43-41)42-31-18-5-12-26-39(31)46-40-27-13-6-19-32(40)42/h1-28H
InChIKeyIRACSSDPXGWASM-UHFFFAOYSA-N
MW605.58 g/mol
LogP8.98
Rot. Bonds4

About 5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine

5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine (PubChem CID 155644709) has the molecular formula C41H28BN3S and a molecular weight of 605.58 g/mol. Its IUPAC name is 5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine.

Molecular Properties

Compound Name5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine
PubChem CID155644709
Molecular FormulaC41H28BN3S
Molecular Weight605.58 g/mol
Exact Mass605.21
IUPAC Name5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine
SMILESc1ccc(N2c3ccccc3N(c3ccccc3-c3ncccc3B3c4ccccc4Sc4ccccc43)c3ccccc32)cc1
InChIInChI=1S/C41H28BN3S/c1-2-15-29(16-3-1)44-35-22-8-10-24-37(35)45(38-25-11-9-23-36(38)44)34-21-7-4-17-30(34)41-33(20-14-28-43-41)42-31-18-5-12-26-39(31)46-40-27-13-6-19-32(40)42/h1-28H
InChIKeyIRACSSDPXGWASM-UHFFFAOYSA-N
XLogP8.98
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.58
LogP ≤ 58.98
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

5-(9-benzo[b][1]benzoborol-5-yldibenzothiophen-1-yl)-10-phenylphenazine
CID 155631136
15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-pyridin-4-ylphenyl)-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164832801
26-phenyl-16-pyridin-3-yl-2,19-dithia-16,26-diaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
CID 165381800
10-[5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)quinolin-8-yl]phenothiazine
CID 154623125
15-N-(2,6-diphenylphenyl)-15-N,25-N,25-N,18-tetraphenyl-22-(2-phenylphenyl)-12,28-dithia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 164733004
14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 59838794
4-(10-phenylphenazin-5-yl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene
CID 145413869
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8-phenyl-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 160796704
3-[3-(3-phenothiazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile
CID 146542766
15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(2-pyridin-2-ylphenyl)-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 166011291
5-phenyl-6-pyridin-2-ylpyrido[3,2-c][2,1]benzazaborinine
CID 140842863
11-(3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-14-phenyl-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 166011600

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine?
The IUPAC name of 5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine (CID 155644709) is 5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine.
What is the SMILES notation for 5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine?
The canonical SMILES for 5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine is c1ccc(N2c3ccccc3N(c3ccccc3-c3ncccc3B3c4ccccc4Sc4ccccc43)c3ccccc32)cc1.
What is the InChIKey of 5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine?
The InChIKey is IRACSSDPXGWASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28BN3S/c1-2-15-29(16-3-1)44-35-22-8-10-24-37(35)45(38-25-11-9-23-36(38)44)34-21-7-4-17-30(34)41-33(20-14-28-43-41)42-31-18-5-12-26-39(31)46-40-27-13-6-19-32(40)42/h1-28H.
What are the key properties of 5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine?
5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine has a molecular weight of 605.58 g/mol, XLogP of 8.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine is sourced from PubChem (CID 155644709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).