(4-benzo[k]phenanthridin-6-ylphenyl)-bis(2,6-dimethylphenyl)borane

C39H32BN — CID 164784193

IUPAC(4-benzo[k]phenanthridin-6-ylphenyl)-bis(2,6-dimethylphenyl)borane
SMILESCc1cccc(C)c1B(c1ccc(-c2nc3ccccc3c3c2ccc2ccccc23)cc1)c1c(C)cccc1C
InChIInChI=1S/C39H32BN/c1-25-11-9-12-26(2)37(25)40(38-27(3)13-10-14-28(38)4)31-22-19-30(20-23-31)39-34-24-21-29-15-5-6-16-32(29)36(34)33-17-7-8-18-35(33)41-39/h5-24H,1-4H3
InChIKeyFDSKBJCMJGTVBH-UHFFFAOYSA-N
MW525.50 g/mol
LogP7.96
Rot. Bonds4

About (4-benzo[k]phenanthridin-6-ylphenyl)-bis(2,6-dimethylphenyl)borane

(4-benzo[k]phenanthridin-6-ylphenyl)-bis(2,6-dimethylphenyl)borane (PubChem CID 164784193) has the molecular formula C39H32BN and a molecular weight of 525.50 g/mol. Its IUPAC name is (4-benzo[k]phenanthridin-6-ylphenyl)-bis(2,6-dimethylphenyl)borane.

Molecular Properties

Compound Name(4-benzo[k]phenanthridin-6-ylphenyl)-bis(2,6-dimethylphenyl)borane
PubChem CID164784193
Molecular FormulaC39H32BN
Molecular Weight525.50 g/mol
Exact Mass525.26
IUPAC Name(4-benzo[k]phenanthridin-6-ylphenyl)-bis(2,6-dimethylphenyl)borane
SMILESCc1cccc(C)c1B(c1ccc(-c2nc3ccccc3c3c2ccc2ccccc23)cc1)c1c(C)cccc1C
InChIInChI=1S/C39H32BN/c1-25-11-9-12-26(2)37(25)40(38-27(3)13-10-14-28(38)4)31-22-19-30(20-23-31)39-34-24-21-29-15-5-6-16-32(29)36(34)33-17-7-8-18-35(33)41-39/h5-24H,1-4H3
InChIKeyFDSKBJCMJGTVBH-UHFFFAOYSA-N
XLogP7.96
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 57.96
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
bis(4-tert-butylphenyl)-[4-(6-phenylbenzo[k]phenanthridin-3-yl)phenyl]borane
CID 164784151
[4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,4-dimethylphenyl)borane
CID 164784215
[4-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]phenyl]-triphenylsilane
CID 140759791
6-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665395
[4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,6-dimethylphenyl)borane;benzo[k]phenanthridin-9-yl-bis(2,6-dimethylphenyl)borane;(3-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;(4-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;bis(2,6-dimethylphenyl)-(10-phenyl-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)borane
CID 165057159
6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665421
6-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665212
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
6-(4-isoquinolin-4-ylphenyl)benzo[k]phenanthridine
CID 122665268
6-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]benzo[k]phenanthridine
CID 122665219
7-methyl-6-(4-methylphenyl)phenanthridine
CID 135007702

Frequently Asked Questions

What is the IUPAC name of (4-benzo[k]phenanthridin-6-ylphenyl)-bis(2,6-dimethylphenyl)borane?
The IUPAC name of (4-benzo[k]phenanthridin-6-ylphenyl)-bis(2,6-dimethylphenyl)borane (CID 164784193) is (4-benzo[k]phenanthridin-6-ylphenyl)-bis(2,6-dimethylphenyl)borane.
What is the SMILES notation for (4-benzo[k]phenanthridin-6-ylphenyl)-bis(2,6-dimethylphenyl)borane?
The canonical SMILES for (4-benzo[k]phenanthridin-6-ylphenyl)-bis(2,6-dimethylphenyl)borane is Cc1cccc(C)c1B(c1ccc(-c2nc3ccccc3c3c2ccc2ccccc23)cc1)c1c(C)cccc1C.
What is the InChIKey of (4-benzo[k]phenanthridin-6-ylphenyl)-bis(2,6-dimethylphenyl)borane?
The InChIKey is FDSKBJCMJGTVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32BN/c1-25-11-9-12-26(2)37(25)40(38-27(3)13-10-14-28(38)4)31-22-19-30(20-23-31)39-34-24-21-29-15-5-6-16-32(29)36(34)33-17-7-8-18-35(33)41-39/h5-24H,1-4H3.
What are the key properties of (4-benzo[k]phenanthridin-6-ylphenyl)-bis(2,6-dimethylphenyl)borane?
(4-benzo[k]phenanthridin-6-ylphenyl)-bis(2,6-dimethylphenyl)borane has a molecular weight of 525.50 g/mol, XLogP of 7.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzo[k]phenanthridin-6-ylphenyl)-bis(2,6-dimethylphenyl)borane is sourced from PubChem (CID 164784193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).