ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane

C43H43B — CID 143594205

IUPACethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
SMILESCC.Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2ccc3ccc4c(-c5ccccc5)cc(C)c5ccc2c3c54)c(C)c1
InChIInChI=1S/C41H37B.C2H6/c1-24-19-27(4)40(28(5)20-24)42(41-29(6)21-25(2)22-30(41)7)37-18-14-32-13-15-34-36(31-11-9-8-10-12-31)23-26(3)33-16-17-35(37)38(32)39(33)34;1-2/h8-23H,1-7H3;1-2H3
InChIKeyAXKJVGAROSOPLQ-UHFFFAOYSA-N
MW570.63 g/mol
LogP9.95
Rot. Bonds4

About ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane

ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane (PubChem CID 143594205) has the molecular formula C43H43B and a molecular weight of 570.63 g/mol. Its IUPAC name is ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Nameethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
PubChem CID143594205
Molecular FormulaC43H43B
Molecular Weight570.63 g/mol
Exact Mass570.35
IUPAC Nameethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
SMILESCC.Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2ccc3ccc4c(-c5ccccc5)cc(C)c5ccc2c3c54)c(C)c1
InChIInChI=1S/C41H37B.C2H6/c1-24-19-27(4)40(28(5)20-24)42(41-29(6)21-25(2)22-30(41)7)37-18-14-32-13-15-34-36(31-11-9-8-10-12-31)23-26(3)33-16-17-35(37)38(32)39(33)34;1-2/h8-23H,1-7H3;1-2H3
InChIKeyAXKJVGAROSOPLQ-UHFFFAOYSA-N
XLogP9.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.63
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methylphenyl)pyren-1-yl]borane;(6,8-diphenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 158931954
(7-tert-butyl-3-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 59390352
[3,8-bis(3-tert-butylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;[3,8-bis(3-methylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;(3,8-dinaphthalen-2-ylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 158491496
6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine
CID 140727737
1-(3,5-diphenylphenyl)-3-methyl-7-phenylpyrene
CID 123596512
[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)borane
CID 23115800
6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine
CID 140727779
bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-fluorophenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methoxyphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(2-methylphenyl)pyren-1-yl]borane
CID 160793654
12-bis(2,4,6-trimethylphenyl)boranyl-N,N-dimethyl-5,20-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),18,20-undecaen-9-amine
CID 177471421
(6-bromo-3,8-dimethylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 140727732
6-[(2,4-dimethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-N-(4-methylphenyl)-N-naphthalen-2-ylpyren-1-amine
CID 140727741
1,3,6,8-tetrakis(3-methylphenyl)pyrene;1,3,6,8-tetranaphthalen-2-ylpyrene;1,3,6,8-tetraphenylpyrene
CID 161370892

Frequently Asked Questions

What is the IUPAC name of ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane (CID 143594205) is ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane is CC.Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2ccc3ccc4c(-c5ccccc5)cc(C)c5ccc2c3c54)c(C)c1.
What is the InChIKey of ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is AXKJVGAROSOPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37B.C2H6/c1-24-19-27(4)40(28(5)20-24)42(41-29(6)21-25(2)22-30(41)7)37-18-14-32-13-15-34-36(31-11-9-8-10-12-31)23-26(3)33-16-17-35(37)38(32)39(33)34;1-2/h8-23H,1-7H3;1-2H3.
What are the key properties of ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane?
ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 570.63 g/mol, XLogP of 9.95, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 143594205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).