bis(4-tert-butylphenyl)-[4-(6-phenylbenzo[k]phenanthridin-3-yl)phenyl]borane

C49H44BN — CID 164784151

IUPACbis(4-tert-butylphenyl)-[4-(6-phenylbenzo[k]phenanthridin-3-yl)phenyl]borane
SMILESCC(C)(C)c1ccc(B(c2ccc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5ccccc5c34)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C49H44BN/c1-48(2,3)37-20-26-40(27-21-37)50(41-28-22-38(23-29-41)49(4,5)6)39-24-16-33(17-25-39)36-19-30-43-45(32-36)51-47(35-13-8-7-9-14-35)44-31-18-34-12-10-11-15-42(34)46(43)44/h7-32H,1-6H3
InChIKeyFPTBFFBYRHAUPK-UHFFFAOYSA-N
MW657.71 g/mol
LogP10.99
Rot. Bonds5

About bis(4-tert-butylphenyl)-[4-(6-phenylbenzo[k]phenanthridin-3-yl)phenyl]borane

bis(4-tert-butylphenyl)-[4-(6-phenylbenzo[k]phenanthridin-3-yl)phenyl]borane (PubChem CID 164784151) has the molecular formula C49H44BN and a molecular weight of 657.71 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-[4-(6-phenylbenzo[k]phenanthridin-3-yl)phenyl]borane.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-[4-(6-phenylbenzo[k]phenanthridin-3-yl)phenyl]borane
PubChem CID164784151
Molecular FormulaC49H44BN
Molecular Weight657.71 g/mol
Exact Mass657.36
IUPAC Namebis(4-tert-butylphenyl)-[4-(6-phenylbenzo[k]phenanthridin-3-yl)phenyl]borane
SMILESCC(C)(C)c1ccc(B(c2ccc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5ccccc5c34)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C49H44BN/c1-48(2,3)37-20-26-40(27-21-37)50(41-28-22-38(23-29-41)49(4,5)6)39-24-16-33(17-25-39)36-19-30-43-45(32-36)51-47(35-13-8-7-9-14-35)44-31-18-34-12-10-11-15-42(34)46(43)44/h7-32H,1-6H3
InChIKeyFPTBFFBYRHAUPK-UHFFFAOYSA-N
XLogP10.99
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.71
LogP ≤ 510.99
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

benzo[k]phenanthridin-6-yl-bis(4-tert-butylphenyl)borane;(3-benzo[k]phenanthridin-6-ylphenyl)-bis(4-tert-butylphenyl)borane;(4-benzo[k]phenanthridin-6-ylphenyl)-bis(4-tert-butylphenyl)borane
CID 165048278
(4-benzo[k]phenanthridin-6-ylphenyl)-bis(2,6-dimethylphenyl)borane
CID 164784193
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
6-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]benzo[k]phenanthridine
CID 122665219
6-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665395
6-[4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665894
6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665665
6-(4-phenylphenyl)benzo[k]phenanthridin-2-ol
CID 149095798
[4-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]phenyl]-triphenylsilane
CID 140759791
6-[4-[3-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665626
3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine
CID 118332288
6-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122666012

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)-[4-(6-phenylbenzo[k]phenanthridin-3-yl)phenyl]borane?
The IUPAC name of bis(4-tert-butylphenyl)-[4-(6-phenylbenzo[k]phenanthridin-3-yl)phenyl]borane (CID 164784151) is bis(4-tert-butylphenyl)-[4-(6-phenylbenzo[k]phenanthridin-3-yl)phenyl]borane.
What is the SMILES notation for bis(4-tert-butylphenyl)-[4-(6-phenylbenzo[k]phenanthridin-3-yl)phenyl]borane?
The canonical SMILES for bis(4-tert-butylphenyl)-[4-(6-phenylbenzo[k]phenanthridin-3-yl)phenyl]borane is CC(C)(C)c1ccc(B(c2ccc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5ccccc5c34)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)-[4-(6-phenylbenzo[k]phenanthridin-3-yl)phenyl]borane?
The InChIKey is FPTBFFBYRHAUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44BN/c1-48(2,3)37-20-26-40(27-21-37)50(41-28-22-38(23-29-41)49(4,5)6)39-24-16-33(17-25-39)36-19-30-43-45(32-36)51-47(35-13-8-7-9-14-35)44-31-18-34-12-10-11-15-42(34)46(43)44/h7-32H,1-6H3.
What are the key properties of bis(4-tert-butylphenyl)-[4-(6-phenylbenzo[k]phenanthridin-3-yl)phenyl]borane?
bis(4-tert-butylphenyl)-[4-(6-phenylbenzo[k]phenanthridin-3-yl)phenyl]borane has a molecular weight of 657.71 g/mol, XLogP of 10.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)-[4-(6-phenylbenzo[k]phenanthridin-3-yl)phenyl]borane is sourced from PubChem (CID 164784151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).