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

C123H116B3N3 — CID 165048278

IUPACbenzo[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
SMILESCC(C)(C)c1ccc(B(c2ccc(-c3nc4ccccc4c4c3ccc3ccccc34)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(B(c2ccc(C(C)(C)C)cc2)c2cccc(-c3nc4ccccc4c4c3ccc3ccccc34)c2)cc1.CC(C)(C)c1ccc(B(c2ccc(C(C)(C)C)cc2)c2nc3ccccc3c3c2ccc2ccccc23)cc1
InChIInChI=1S/2C43H40BN.C37H36BN/c1-42(2,3)31-19-23-33(24-20-31)44(34-25-21-32(22-26-34)43(4,5)6)35-14-11-13-30(28-35)41-38-27-18-29-12-7-8-15-36(29)40(38)37-16-9-10-17-39(37)45-41;1-42(2,3)31-18-24-34(25-19-31)44(35-26-20-32(21-27-35)43(4,5)6)33-22-15-30(16-23-33)41-38-28-17-29-11-7-8-12-36(29)40(38)37-13-9-10-14-39(37)45-41;1-36(2,3)26-16-20-28(21-17-26)38(29-22-18-27(19-23-29)37(4,5)6)35-32-24-15-25-11-7-8-12-30(25)34(32)31-13-9-10-14-33(31)39-35/h2*7-28H,1-6H3;7-24H,1-6H3
InChIKeyPGANTNHTSCTJOM-UHFFFAOYSA-N
MW1668.74 g/mol
LogP26.29
Rot. Bonds11

About 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

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 (PubChem CID 165048278) has the molecular formula C123H116B3N3 and a molecular weight of 1668.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzo[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
PubChem CID165048278
Molecular FormulaC123H116B3N3
Molecular Weight1668.74 g/mol
Exact Mass1667.94
IUPAC Namebenzo[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
SMILESCC(C)(C)c1ccc(B(c2ccc(-c3nc4ccccc4c4c3ccc3ccccc34)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(B(c2ccc(C(C)(C)C)cc2)c2cccc(-c3nc4ccccc4c4c3ccc3ccccc34)c2)cc1.CC(C)(C)c1ccc(B(c2ccc(C(C)(C)C)cc2)c2nc3ccccc3c3c2ccc2ccccc23)cc1
InChIInChI=1S/2C43H40BN.C37H36BN/c1-42(2,3)31-19-23-33(24-20-31)44(34-25-21-32(22-26-34)43(4,5)6)35-14-11-13-30(28-35)41-38-27-18-29-12-7-8-15-36(29)40(38)37-16-9-10-17-39(37)45-41;1-42(2,3)31-18-24-34(25-19-31)44(35-26-20-32(21-27-35)43(4,5)6)33-22-15-30(16-23-33)41-38-28-17-29-11-7-8-12-36(29)40(38)37-13-9-10-14-39(37)45-41;1-36(2,3)26-16-20-28(21-17-26)38(29-22-18-27(19-23-29)37(4,5)6)35-32-24-15-25-11-7-8-12-30(25)34(32)31-13-9-10-14-33(31)39-35/h2*7-28H,1-6H3;7-24H,1-6H3
InChIKeyPGANTNHTSCTJOM-UHFFFAOYSA-N
XLogP26.29
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms129
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001668.74
LogP ≤ 526.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

bis(4-tert-butylphenyl)-[4-(6-phenylbenzo[k]phenanthridin-3-yl)phenyl]borane
CID 164784151
(4-benzo[k]phenanthridin-6-ylphenyl)-bis(2,6-dimethylphenyl)borane
CID 164784193
6-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]benzo[k]phenanthridine
CID 122665219
[4-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]phenyl]-triphenylsilane
CID 140759791
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 122666028
6-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665395
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 122665637
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
[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
6-(4-phenylphenyl)benzo[k]phenanthridin-2-ol
CID 149095798

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(B(c2ccc(-c3nc4ccccc4c4c3ccc3ccccc34)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(B(c2ccc(C(C)(C)C)cc2)c2cccc(-c3nc4ccccc4c4c3ccc3ccccc34)c2)cc1.CC(C)(C)c1ccc(B(c2ccc(C(C)(C)C)cc2)c2nc3ccccc3c3c2ccc2ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is PGANTNHTSCTJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C43H40BN.C37H36BN/c1-42(2,3)31-19-23-33(24-20-31)44(34-25-21-32(22-26-34)43(4,5)6)35-14-11-13-30(28-35)41-38-27-18-29-12-7-8-15-36(29)40(38)37-16-9-10-17-39(37)45-41;1-42(2,3)31-18-24-34(25-19-31)44(35-26-20-32(21-27-35)43(4,5)6)33-22-15-30(16-23-33)41-38-28-17-29-11-7-8-12-36(29)40(38)37-13-9-10-14-39(37)45-41;1-36(2,3)26-16-20-28(21-17-26)38(29-22-18-27(19-23-29)37(4,5)6)35-32-24-15-25-11-7-8-12-30(25)34(32)31-13-9-10-14-33(31)39-35/h2*7-28H,1-6H3;7-24H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1668.74 g/mol, XLogP of 26.29, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165048278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).