chloroform;2,7-diphenyl-5,10-bis(2,4,6-trimethylphenyl)boranthrene

C44H40B2Cl6 — CID 139122397

IUPACchloroform;2,7-diphenyl-5,10-bis(2,4,6-trimethylphenyl)boranthrene
SMILESCc1cc(C)c(B2c3ccc(-c4ccccc4)cc3B(c3c(C)cc(C)cc3C)c3ccc(-c4ccccc4)cc32)c(C)c1.ClC(Cl)Cl.ClC(Cl)Cl
InChIInChI=1S/C42H38B2.2CHCl3/c1-27-21-29(3)41(30(4)22-27)43-37-19-17-36(34-15-11-8-12-16-34)26-40(37)44(42-31(5)23-28(2)24-32(42)6)38-20-18-35(25-39(38)43)33-13-9-7-10-14-33;2*2-1(3)4/h7-26H,1-6H3;2*1H
InChIKeyRBFAYLVUDRMMRY-UHFFFAOYSA-N
MW803.15 g/mol
LogP10.19
Rot. Bonds4

About chloroform;2,7-diphenyl-5,10-bis(2,4,6-trimethylphenyl)boranthrene

chloroform;2,7-diphenyl-5,10-bis(2,4,6-trimethylphenyl)boranthrene (PubChem CID 139122397) has the molecular formula C44H40B2Cl6 and a molecular weight of 803.15 g/mol. Its IUPAC name is chloroform;2,7-diphenyl-5,10-bis(2,4,6-trimethylphenyl)boranthrene.

Molecular Properties

Compound Namechloroform;2,7-diphenyl-5,10-bis(2,4,6-trimethylphenyl)boranthrene
PubChem CID139122397
Molecular FormulaC44H40B2Cl6
Molecular Weight803.15 g/mol
Exact Mass800.14
IUPAC Namechloroform;2,7-diphenyl-5,10-bis(2,4,6-trimethylphenyl)boranthrene
SMILESCc1cc(C)c(B2c3ccc(-c4ccccc4)cc3B(c3c(C)cc(C)cc3C)c3ccc(-c4ccccc4)cc32)c(C)c1.ClC(Cl)Cl.ClC(Cl)Cl
InChIInChI=1S/C42H38B2.2CHCl3/c1-27-21-29(3)41(30(4)22-27)43-37-19-17-36(34-15-11-8-12-16-34)26-40(37)44(42-31(5)23-28(2)24-32(42)6)38-20-18-35(25-39(38)43)33-13-9-7-10-14-33;2*2-1(3)4/h7-26H,1-6H3;2*1H
InChIKeyRBFAYLVUDRMMRY-UHFFFAOYSA-N
XLogP10.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.15
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[7,8-dimethyl-5,10-bis(2,4,6-trimethylphenyl)boranthren-2-yl]thiophene
CID 102100974
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
5-methyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzophosphaborinin-5-ium
CID 102274535
8,14-bis(2,4,6-trimethylphenyl)-5,11,17-tris(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,8,11,14,17-pentakis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17-tris(2,4,6-trimethylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 165093866
8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-8,14-diaza-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 166005750
8,14-bis(4-phenylphenyl)-5,17-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 156752060
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
8,14-bis(3,5-dimethylphenyl)-N,N,5,17-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 153453390
1-methyl-4-(4-methylphenyl)-2-phenylbenzene
CID 18683184
8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-diphenyl-11-(2,4,6-trimethylphenyl)-8,14-diaza-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 171611385
5,17-bis(4-methylphenyl)-10-phenyl-1-borapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),15(20),16,18-nonaene
CID 174009886
2-(4-methylphenyl)-7-phenylnaphthalene
CID 155763940

Frequently Asked Questions

What is the IUPAC name of chloroform;2,7-diphenyl-5,10-bis(2,4,6-trimethylphenyl)boranthrene?
The IUPAC name of chloroform;2,7-diphenyl-5,10-bis(2,4,6-trimethylphenyl)boranthrene (CID 139122397) is chloroform;2,7-diphenyl-5,10-bis(2,4,6-trimethylphenyl)boranthrene.
What is the SMILES notation for chloroform;2,7-diphenyl-5,10-bis(2,4,6-trimethylphenyl)boranthrene?
The canonical SMILES for chloroform;2,7-diphenyl-5,10-bis(2,4,6-trimethylphenyl)boranthrene is Cc1cc(C)c(B2c3ccc(-c4ccccc4)cc3B(c3c(C)cc(C)cc3C)c3ccc(-c4ccccc4)cc32)c(C)c1.ClC(Cl)Cl.ClC(Cl)Cl.
What is the InChIKey of chloroform;2,7-diphenyl-5,10-bis(2,4,6-trimethylphenyl)boranthrene?
The InChIKey is RBFAYLVUDRMMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38B2.2CHCl3/c1-27-21-29(3)41(30(4)22-27)43-37-19-17-36(34-15-11-8-12-16-34)26-40(37)44(42-31(5)23-28(2)24-32(42)6)38-20-18-35(25-39(38)43)33-13-9-7-10-14-33;2*2-1(3)4/h7-26H,1-6H3;2*1H.
What are the key properties of chloroform;2,7-diphenyl-5,10-bis(2,4,6-trimethylphenyl)boranthrene?
chloroform;2,7-diphenyl-5,10-bis(2,4,6-trimethylphenyl)boranthrene has a molecular weight of 803.15 g/mol, XLogP of 10.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;2,7-diphenyl-5,10-bis(2,4,6-trimethylphenyl)boranthrene is sourced from PubChem (CID 139122397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).