3-[3-[3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]-5-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)phenyl]phenyl]phenyl]pyridine

C39H35BN2O2 — CID 91200239

IUPAC3-[3-[3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]-5-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)phenyl]phenyl]phenyl]pyridine
SMILESCC12CC1(C)OB(c1cccc(-c3cc(-c4cccc(-c5cccnc5)c4)cc(C4C=CC=C(C5=CN=CCC5)C4)c3)c1)O2
InChIInChI=1S/C39H35BN2O2/c1-38-26-39(38,2)44-40(43-38)37-15-5-12-31(23-37)36-21-34(29-10-3-8-27(18-29)32-13-6-16-41-24-32)20-35(22-36)30-11-4-9-28(19-30)33-14-7-17-42-25-33/h3-6,8-13,15-18,20-25,30H,7,14,19,26H2,1-2H3
InChIKeyRBHKEVIVNXUMJG-UHFFFAOYSA-N
MW574.53 g/mol
LogP8.46
Rot. Bonds6

About 3-[3-[3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]-5-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)phenyl]phenyl]phenyl]pyridine

3-[3-[3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]-5-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)phenyl]phenyl]phenyl]pyridine (PubChem CID 91200239) has the molecular formula C39H35BN2O2 and a molecular weight of 574.53 g/mol. Its IUPAC name is 3-[3-[3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]-5-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)phenyl]phenyl]phenyl]pyridine.

Molecular Properties

Compound Name3-[3-[3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]-5-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)phenyl]phenyl]phenyl]pyridine
PubChem CID91200239
Molecular FormulaC39H35BN2O2
Molecular Weight574.53 g/mol
Exact Mass574.28
IUPAC Name3-[3-[3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]-5-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)phenyl]phenyl]phenyl]pyridine
SMILESCC12CC1(C)OB(c1cccc(-c3cc(-c4cccc(-c5cccnc5)c4)cc(C4C=CC=C(C5=CN=CCC5)C4)c3)c1)O2
InChIInChI=1S/C39H35BN2O2/c1-38-26-39(38,2)44-40(43-38)37-15-5-12-31(23-37)36-21-34(29-10-3-8-27(18-29)32-13-6-16-41-24-32)20-35(22-36)30-11-4-9-28(19-30)33-14-7-17-42-25-33/h3-6,8-13,15-18,20-25,30H,7,14,19,26H2,1-2H3
InChIKeyRBHKEVIVNXUMJG-UHFFFAOYSA-N
XLogP8.46
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.53
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]-5-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)phenyl]phenyl]phenyl]pyridine with MolForge

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Related Compounds

2-Phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 45786526
2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 53482118
3-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 52915461
4-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 57416227
2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 57668831
4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 58526497
2-fluoro-3-[(1R)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine
CID 102191489
(E)-N'-bis(2,4,6-trimethylphenyl)boranyl-N,N'-bis(2,6-dimethylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethene-1,2-diamine
CID 139051573
2-[4-[(1Z,4Z)-2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4-dienyl]phenyl]pyridine
CID 166448789
2-Phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 45785997
3-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 57345859
3-Phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 57416492

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]-5-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)phenyl]phenyl]phenyl]pyridine?
The IUPAC name of 3-[3-[3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]-5-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)phenyl]phenyl]phenyl]pyridine (CID 91200239) is 3-[3-[3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]-5-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)phenyl]phenyl]phenyl]pyridine.
What is the SMILES notation for 3-[3-[3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]-5-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)phenyl]phenyl]phenyl]pyridine?
The canonical SMILES for 3-[3-[3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]-5-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)phenyl]phenyl]phenyl]pyridine is CC12CC1(C)OB(c1cccc(-c3cc(-c4cccc(-c5cccnc5)c4)cc(C4C=CC=C(C5=CN=CCC5)C4)c3)c1)O2.
What is the InChIKey of 3-[3-[3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]-5-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)phenyl]phenyl]phenyl]pyridine?
The InChIKey is RBHKEVIVNXUMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35BN2O2/c1-38-26-39(38,2)44-40(43-38)37-15-5-12-31(23-37)36-21-34(29-10-3-8-27(18-29)32-13-6-16-41-24-32)20-35(22-36)30-11-4-9-28(19-30)33-14-7-17-42-25-33/h3-6,8-13,15-18,20-25,30H,7,14,19,26H2,1-2H3.
What are the key properties of 3-[3-[3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]-5-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)phenyl]phenyl]phenyl]pyridine?
3-[3-[3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]-5-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)phenyl]phenyl]phenyl]pyridine has a molecular weight of 574.53 g/mol, XLogP of 8.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]-5-[3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)phenyl]phenyl]phenyl]pyridine is sourced from PubChem (CID 91200239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).