5-methyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzophosphaborinin-5-ium

C28H27BP+ — CID 102274535

IUPAC5-methyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzophosphaborinin-5-ium
SMILESCc1cc(C)c(B2c3ccccc3[P+](C)(c3ccccc3)c3ccccc32)c(C)c1
InChIInChI=1S/C28H27BP/c1-20-18-21(2)28(22(3)19-20)29-24-14-8-10-16-26(24)30(4,23-12-6-5-7-13-23)27-17-11-9-15-25(27)29/h5-19H,1-4H3/q+1
InChIKeyMSEMKNZRFCSFQW-UHFFFAOYSA-N
MW405.31 g/mol
LogP3.37
Rot. Bonds2

About 5-methyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzophosphaborinin-5-ium

5-methyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzophosphaborinin-5-ium (PubChem CID 102274535) has the molecular formula C28H27BP+ and a molecular weight of 405.31 g/mol. Its IUPAC name is 5-methyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzophosphaborinin-5-ium.

Molecular Properties

Compound Name5-methyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzophosphaborinin-5-ium
PubChem CID102274535
Molecular FormulaC28H27BP+
Molecular Weight405.31 g/mol
Exact Mass405.19
IUPAC Name5-methyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzophosphaborinin-5-ium
SMILESCc1cc(C)c(B2c3ccccc3[P+](C)(c3ccccc3)c3ccccc32)c(C)c1
InChIInChI=1S/C28H27BP/c1-20-18-21(2)28(22(3)19-20)29-24-14-8-10-16-26(24)30(4,23-12-6-5-7-13-23)27-17-11-9-15-25(27)29/h5-19H,1-4H3/q+1
InChIKeyMSEMKNZRFCSFQW-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

chloroform;2,7-diphenyl-5,10-bis(2,4,6-trimethylphenyl)boranthrene
CID 139122397
10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine
CID 167555800
11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene
CID 134849575
2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine
CID 20746431
2,6,38-triphenyl-13-(2,4,6-trimethylphenyl)-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene
CID 162209043
5-methyl-5-(4-methylphenyl)benzo[b]phosphindol-5-ium
CID 173176749
22,22-dimethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 164788135
2,20-diphenyl-16,34-bis(2,4,6-trimethylphenyl)-16,34-diboranonacyclo[19.15.0.03,19.05,17.06,15.08,13.023,35.024,33.026,31]hexatriaconta-1(21),2,4,6,8,10,12,14,17,19,22,24,26,28,30,32,35-heptadecaene
CID 58142489
11-octyl-8-(2,4,6-trimethylphenyl)-11-aza-8-boratetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,9,12,14-heptaene
CID 132527408
5,18-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
CID 164836298
9,14,24,29-tetraphenyl-17,21-bis(2,4,6-trimethylphenyl)-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6(11),7,9,12(34),13,15,18,22,24,26(33),27(32),28,30-pentadecaene
CID 176615375
10-[2,6-dimethyl-4-(10-phenylphenazin-5-yl)phenyl]-5-[4-(10-phenylphenazin-5-yl)phenyl]benzo[b][1,4]benzazaborinine
CID 153468675

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzophosphaborinin-5-ium?
The IUPAC name of 5-methyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzophosphaborinin-5-ium (CID 102274535) is 5-methyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzophosphaborinin-5-ium.
What is the SMILES notation for 5-methyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzophosphaborinin-5-ium?
The canonical SMILES for 5-methyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzophosphaborinin-5-ium is Cc1cc(C)c(B2c3ccccc3[P+](C)(c3ccccc3)c3ccccc32)c(C)c1.
What is the InChIKey of 5-methyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzophosphaborinin-5-ium?
The InChIKey is MSEMKNZRFCSFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BP/c1-20-18-21(2)28(22(3)19-20)29-24-14-8-10-16-26(24)30(4,23-12-6-5-7-13-23)27-17-11-9-15-25(27)29/h5-19H,1-4H3/q+1.
What are the key properties of 5-methyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzophosphaborinin-5-ium?
5-methyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzophosphaborinin-5-ium has a molecular weight of 405.31 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzophosphaborinin-5-ium is sourced from PubChem (CID 102274535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).