6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine

C57H50BN — CID 140727737

IUPAC6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2ccc3ccc4c(N(c5ccc6c(ccc7ccccc76)c5)c5c(C)cc(C)cc5C)ccc5ccc2c3c54)c(C)c1
InChIInChI=1S/C57H50BN/c1-33-26-36(4)55(37(5)27-33)58(56-38(6)28-34(2)29-39(56)7)51-24-18-43-17-22-50-52(25-19-44-16-21-49(51)53(43)54(44)50)59(57-40(8)30-35(3)31-41(57)9)46-20-23-48-45(32-46)15-14-42-12-10-11-13-47(42)48/h10-32H,1-9H3
InChIKeyQQLXXDDOHMYDJO-UHFFFAOYSA-N
MW759.85 g/mol
LogP13.65
Rot. Bonds6

About 6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine

6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine (PubChem CID 140727737) has the molecular formula C57H50BN and a molecular weight of 759.85 g/mol. Its IUPAC name is 6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine.

Molecular Properties

Compound Name6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine
PubChem CID140727737
Molecular FormulaC57H50BN
Molecular Weight759.85 g/mol
Exact Mass759.40
IUPAC Name6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2ccc3ccc4c(N(c5ccc6c(ccc7ccccc76)c5)c5c(C)cc(C)cc5C)ccc5ccc2c3c54)c(C)c1
InChIInChI=1S/C57H50BN/c1-33-26-36(4)55(37(5)27-33)58(56-38(6)28-34(2)29-39(56)7)51-24-18-43-17-22-50-52(25-19-44-16-21-49(51)53(43)54(44)50)59(57-40(8)30-35(3)31-41(57)9)46-20-23-48-45(32-46)15-14-42-12-10-11-13-47(42)48/h10-32H,1-9H3
InChIKeyQQLXXDDOHMYDJO-UHFFFAOYSA-N
XLogP13.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.85
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

6-[(2,4-dimethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-N-(4-methylphenyl)-N-naphthalen-2-ylpyren-1-amine
CID 140727741
6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine
CID 140727779
ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 143594205
N-phenanthren-2-yl-N-(2-phenylphenyl)-14-[phenyl-(2,4,6-trimethylphenyl)boranyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine
CID 140727265
N-[6-bis(2,4,6-trimethylphenyl)boranylpyren-1-yl]-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 140727714
1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine
CID 59027571
N-[6-[dibenzofuran-4-yl-(2,4,6-trimethylphenyl)boranyl]pyren-1-yl]-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 140727711
N-naphthalen-2-yl-6-[naphthalen-1-yl(phenyl)boranyl]-N-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-amine
CID 140727703
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
6-[dibenzofuran-4-yl-(2,6-dimethylphenyl)boranyl]-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine;6-[dibenzofuran-4-yl-(2-methylphenyl)boranyl]-N-(2-fluoro-4,6-diphenylphenyl)-N-phenylpyren-1-amine;3,8-ditert-butyl-6-[dibenzofuran-4-yl(phenyl)boranyl]-N-phenanthren-9-yl-N-phenylpyren-1-amine
CID 159788341
[8-bis(4-carbazol-9-yl-2,6-dimethylphenyl)boranylpyren-1-yl]-bis(4-carbazol-9-yl-2,6-dimethylphenyl)borane
CID 168795592
N-(3-methylphenyl)-N-phenanthren-2-ylphenanthren-1-amine
CID 140898016

Frequently Asked Questions

What is the IUPAC name of 6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine?
The IUPAC name of 6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine (CID 140727737) is 6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine.
What is the SMILES notation for 6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine?
The canonical SMILES for 6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2ccc3ccc4c(N(c5ccc6c(ccc7ccccc76)c5)c5c(C)cc(C)cc5C)ccc5ccc2c3c54)c(C)c1.
What is the InChIKey of 6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine?
The InChIKey is QQLXXDDOHMYDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50BN/c1-33-26-36(4)55(37(5)27-33)58(56-38(6)28-34(2)29-39(56)7)51-24-18-43-17-22-50-52(25-19-44-16-21-49(51)53(43)54(44)50)59(57-40(8)30-35(3)31-41(57)9)46-20-23-48-45(32-46)15-14-42-12-10-11-13-47(42)48/h10-32H,1-9H3.
What are the key properties of 6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine?
6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine has a molecular weight of 759.85 g/mol, XLogP of 13.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine is sourced from PubChem (CID 140727737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).