12-(2,6-dimethylphenyl)-14-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-13,15,19-triaza-12-borapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,14,16(20),17-nonaene

C35H29BF3N3 — CID 164728013

IUPAC12-(2,6-dimethylphenyl)-14-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-13,15,19-triaza-12-borapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,14,16(20),17-nonaene
SMILESCc1cccc(C)c1B1c2cc3ccccc3cc2-c2nccc3nc(-c4ccc(CC(C)(C)C(F)(F)F)cc4)n1c23
InChIInChI=1S/C35H29BF3N3/c1-21-8-7-9-22(2)30(21)36-28-19-26-11-6-5-10-25(26)18-27(28)31-32-29(16-17-40-31)41-33(42(32)36)24-14-12-23(13-15-24)20-34(3,4)35(37,38)39/h5-19H,20H2,1-4H3
InChIKeyWWUYQJYUBBTJDY-UHFFFAOYSA-N
MW559.44 g/mol
LogP7.63
Rot. Bonds4

About 12-(2,6-dimethylphenyl)-14-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-13,15,19-triaza-12-borapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,14,16(20),17-nonaene

12-(2,6-dimethylphenyl)-14-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-13,15,19-triaza-12-borapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,14,16(20),17-nonaene (PubChem CID 164728013) has the molecular formula C35H29BF3N3 and a molecular weight of 559.44 g/mol. Its IUPAC name is 12-(2,6-dimethylphenyl)-14-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-13,15,19-triaza-12-borapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,14,16(20),17-nonaene.

Molecular Properties

Compound Name12-(2,6-dimethylphenyl)-14-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-13,15,19-triaza-12-borapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,14,16(20),17-nonaene
PubChem CID164728013
Molecular FormulaC35H29BF3N3
Molecular Weight559.44 g/mol
Exact Mass559.24
IUPAC Name12-(2,6-dimethylphenyl)-14-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-13,15,19-triaza-12-borapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,14,16(20),17-nonaene
SMILESCc1cccc(C)c1B1c2cc3ccccc3cc2-c2nccc3nc(-c4ccc(CC(C)(C)C(F)(F)F)cc4)n1c23
InChIInChI=1S/C35H29BF3N3/c1-21-8-7-9-22(2)30(21)36-28-19-26-11-6-5-10-25(26)18-27(28)31-32-29(16-17-40-31)41-33(42(32)36)24-14-12-23(13-15-24)20-34(3,4)35(37,38)39/h5-19H,20H2,1-4H3
InChIKeyWWUYQJYUBBTJDY-UHFFFAOYSA-N
XLogP7.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.44
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-(2,6-dimethylphenyl)-14-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-13,15,19-triaza-12-borapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,14,16(20),17-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 164727959
CID 164727959
4-[3-tert-butyl-5-[3-tert-butyl-5-[2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]phenyl]-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridine
CID 169277741
4-[3-tert-butyl-5-[3-tert-butyl-5-[2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]benzene-6-id-1-yl]oxybenzene-6-id-1-yl]-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridine;platinum(2+)
CID 169277740
7-(3,5-dimethylphenyl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
CID 169301174
7-(4-tert-butylnaphthalen-2-yl)-3-deuterio-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]furo[2,3-c]pyridine
CID 170660650
3-deuterio-7-(4-propan-2-ylnaphthalen-2-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]furo[2,3-c]pyridine
CID 170660561
8-(2,6-dimethylphenyl)-15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene
CID 166581910
7-(4-tert-butylnaphthalen-2-yl)-4-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]furo[2,3-c]pyridine
CID 170660578
1,2-dimethyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]benzene
CID 165172707
2-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-7-(4-pentan-3-ylnaphthalen-2-yl)furo[2,3-c]pyridine
CID 170660657
3,12-dimethyl-3,10,15-triaza-2-borahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),4,6,8,11,13,15,17,19,21,23-undecaene
CID 177119931
dimethyl-[3-methyl-7-(4-propan-2-ylnaphthalen-2-yl)furo[2,3-c]pyridin-2-yl]-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]silane
CID 170660375

Frequently Asked Questions

What is the IUPAC name of 12-(2,6-dimethylphenyl)-14-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-13,15,19-triaza-12-borapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,14,16(20),17-nonaene?
The IUPAC name of 12-(2,6-dimethylphenyl)-14-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-13,15,19-triaza-12-borapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,14,16(20),17-nonaene (CID 164728013) is 12-(2,6-dimethylphenyl)-14-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-13,15,19-triaza-12-borapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,14,16(20),17-nonaene.
What is the SMILES notation for 12-(2,6-dimethylphenyl)-14-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-13,15,19-triaza-12-borapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,14,16(20),17-nonaene?
The canonical SMILES for 12-(2,6-dimethylphenyl)-14-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-13,15,19-triaza-12-borapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,14,16(20),17-nonaene is Cc1cccc(C)c1B1c2cc3ccccc3cc2-c2nccc3nc(-c4ccc(CC(C)(C)C(F)(F)F)cc4)n1c23.
What is the InChIKey of 12-(2,6-dimethylphenyl)-14-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-13,15,19-triaza-12-borapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,14,16(20),17-nonaene?
The InChIKey is WWUYQJYUBBTJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29BF3N3/c1-21-8-7-9-22(2)30(21)36-28-19-26-11-6-5-10-25(26)18-27(28)31-32-29(16-17-40-31)41-33(42(32)36)24-14-12-23(13-15-24)20-34(3,4)35(37,38)39/h5-19H,20H2,1-4H3.
What are the key properties of 12-(2,6-dimethylphenyl)-14-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-13,15,19-triaza-12-borapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,14,16(20),17-nonaene?
12-(2,6-dimethylphenyl)-14-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-13,15,19-triaza-12-borapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,14,16(20),17-nonaene has a molecular weight of 559.44 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,6-dimethylphenyl)-14-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-13,15,19-triaza-12-borapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,14,16(20),17-nonaene is sourced from PubChem (CID 164728013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).