[7-(3-phenothiazin-10-ylphenyl)-10-(2,4,6-trimethylphenyl)phenothiazin-3-yl]-bis(2,4,6-trimethylphenyl)borane

C57H51BN2S2 — CID 132601164

IUPAC[7-(3-phenothiazin-10-ylphenyl)-10-(2,4,6-trimethylphenyl)phenothiazin-3-yl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc3c(c2)Sc2cc(-c4cccc(N5c6ccccc6Sc6ccccc65)c4)ccc2N3c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C57H51BN2S2/c1-34-25-37(4)55(38(5)26-34)58(56-39(6)27-35(2)28-40(56)7)45-22-24-50-54(33-45)62-53-32-44(21-23-49(53)60(50)57-41(8)29-36(3)30-42(57)9)43-15-14-16-46(31-43)59-47-17-10-12-19-51(47)61-52-20-13-11-18-48(52)59/h10-33H,1-9H3
InChIKeyGLXOAYJXUMPMBJ-UHFFFAOYSA-N
MW839.00 g/mol
LogP14.51
Rot. Bonds6

About [7-(3-phenothiazin-10-ylphenyl)-10-(2,4,6-trimethylphenyl)phenothiazin-3-yl]-bis(2,4,6-trimethylphenyl)borane

[7-(3-phenothiazin-10-ylphenyl)-10-(2,4,6-trimethylphenyl)phenothiazin-3-yl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 132601164) has the molecular formula C57H51BN2S2 and a molecular weight of 839.00 g/mol. Its IUPAC name is [7-(3-phenothiazin-10-ylphenyl)-10-(2,4,6-trimethylphenyl)phenothiazin-3-yl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[7-(3-phenothiazin-10-ylphenyl)-10-(2,4,6-trimethylphenyl)phenothiazin-3-yl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID132601164
Molecular FormulaC57H51BN2S2
Molecular Weight839.00 g/mol
Exact Mass838.36
IUPAC Name[7-(3-phenothiazin-10-ylphenyl)-10-(2,4,6-trimethylphenyl)phenothiazin-3-yl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc3c(c2)Sc2cc(-c4cccc(N5c6ccccc6Sc6ccccc65)c4)ccc2N3c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C57H51BN2S2/c1-34-25-37(4)55(38(5)26-34)58(56-39(6)27-35(2)28-40(56)7)45-22-24-50-54(33-45)62-53-32-44(21-23-49(53)60(50)57-41(8)29-36(3)30-42(57)9)43-15-14-16-46(31-43)59-47-17-10-12-19-51(47)61-52-20-13-11-18-48(52)59/h10-33H,1-9H3
InChIKeyGLXOAYJXUMPMBJ-UHFFFAOYSA-N
XLogP14.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.00
LogP ≤ 514.51
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-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]phenothiazine
CID 134476408
10-(3-phenylphenyl)-3-[3-(9-triphenylen-2-ylcarbazol-2-yl)phenyl]phenothiazine
CID 134475869
10-phenyl-3-[4-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]phenothiazine
CID 134476436
2-(9,9-dimethylthioxanthen-2-yl)-9,9-dimethyl-10-(3-phenylphenyl)acridine
CID 142356251
10-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenothiazine
CID 149398395
19-phenyl-22-(3-phenylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
CID 174275780
10-(2,6-dimethoxy-4-methylphenyl)phenothiazine
CID 59572271
[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane
CID 140727606
3-(9-dibenzofuran-2-ylcarbazol-3-yl)-10-(3-phenylphenyl)phenothiazine
CID 134475884
10-[3-[3-(10,11-dihydrotriphenylen-2-yl)phenyl]phenyl]phenothiazine
CID 170402986
[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane
CID 140727664
[11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-17-yl]-bis(2,4,6-trimethylphenyl)borane;5-[17-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline
CID 163855685

Frequently Asked Questions

What is the IUPAC name of [7-(3-phenothiazin-10-ylphenyl)-10-(2,4,6-trimethylphenyl)phenothiazin-3-yl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [7-(3-phenothiazin-10-ylphenyl)-10-(2,4,6-trimethylphenyl)phenothiazin-3-yl]-bis(2,4,6-trimethylphenyl)borane (CID 132601164) is [7-(3-phenothiazin-10-ylphenyl)-10-(2,4,6-trimethylphenyl)phenothiazin-3-yl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [7-(3-phenothiazin-10-ylphenyl)-10-(2,4,6-trimethylphenyl)phenothiazin-3-yl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [7-(3-phenothiazin-10-ylphenyl)-10-(2,4,6-trimethylphenyl)phenothiazin-3-yl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc3c(c2)Sc2cc(-c4cccc(N5c6ccccc6Sc6ccccc65)c4)ccc2N3c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [7-(3-phenothiazin-10-ylphenyl)-10-(2,4,6-trimethylphenyl)phenothiazin-3-yl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is GLXOAYJXUMPMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51BN2S2/c1-34-25-37(4)55(38(5)26-34)58(56-39(6)27-35(2)28-40(56)7)45-22-24-50-54(33-45)62-53-32-44(21-23-49(53)60(50)57-41(8)29-36(3)30-42(57)9)43-15-14-16-46(31-43)59-47-17-10-12-19-51(47)61-52-20-13-11-18-48(52)59/h10-33H,1-9H3.
What are the key properties of [7-(3-phenothiazin-10-ylphenyl)-10-(2,4,6-trimethylphenyl)phenothiazin-3-yl]-bis(2,4,6-trimethylphenyl)borane?
[7-(3-phenothiazin-10-ylphenyl)-10-(2,4,6-trimethylphenyl)phenothiazin-3-yl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 839.00 g/mol, XLogP of 14.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-phenothiazin-10-ylphenyl)-10-(2,4,6-trimethylphenyl)phenothiazin-3-yl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 132601164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).