(5E)-4-methylidene-5-prop-2-enylidene-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,6,8(13),9,11,15,17,19-nonaene

C28H26BN3O2 — CID 144508455

IUPAC(5E)-4-methylidene-5-prop-2-enylidene-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,6,8(13),9,11,15,17,19-nonaene
SMILESC=C/C=c1/nc2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3n3c4ccccc4nc3c2cc1=C
InChIInChI=1S/C28H26BN3O2/c1-7-10-21-17(2)15-20-25(30-21)19-14-13-18(29-33-27(3,4)28(5,6)34-29)16-24(19)32-23-12-9-8-11-22(23)31-26(20)32/h7-16H,1-2H2,3-6H3/b21-10+
InChIKeyWYRBTHHSXWZHIB-UFFVCSGVSA-N
MW447.35 g/mol
LogP3.86
Rot. Bonds2

About (5E)-4-methylidene-5-prop-2-enylidene-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,6,8(13),9,11,15,17,19-nonaene

(5E)-4-methylidene-5-prop-2-enylidene-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,6,8(13),9,11,15,17,19-nonaene (PubChem CID 144508455) has the molecular formula C28H26BN3O2 and a molecular weight of 447.35 g/mol. Its IUPAC name is (5E)-4-methylidene-5-prop-2-enylidene-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,6,8(13),9,11,15,17,19-nonaene.

Molecular Properties

Compound Name(5E)-4-methylidene-5-prop-2-enylidene-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,6,8(13),9,11,15,17,19-nonaene
PubChem CID144508455
Molecular FormulaC28H26BN3O2
Molecular Weight447.35 g/mol
Exact Mass447.21
IUPAC Name(5E)-4-methylidene-5-prop-2-enylidene-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,6,8(13),9,11,15,17,19-nonaene
SMILESC=C/C=c1/nc2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3n3c4ccccc4nc3c2cc1=C
InChIInChI=1S/C28H26BN3O2/c1-7-10-21-17(2)15-20-25(30-21)19-14-13-18(29-33-27(3,4)28(5,6)34-29)16-24(19)32-23-12-9-8-11-22(23)31-26(20)32/h7-16H,1-2H2,3-6H3/b21-10+
InChIKeyWYRBTHHSXWZHIB-UFFVCSGVSA-N
XLogP3.86
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5E)-4-methylidene-5-prop-2-enylidene-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,6,8(13),9,11,15,17,19-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

13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 71230399
6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[1,2-a]quinoline
CID 168853290
1-bromo-4-phenylbenzene;4-(4-phenylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 158080517
2-bromo-9,10-dinaphthalen-2-ylanthracene;10-(9,10-dinaphthalen-2-ylanthracen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 158103291
2-bromo-9,10-dinaphthalen-2-ylanthracene;4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 162156215
3-(3-bromophenyl)fluoranthene;13-(3-fluoranthen-3-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 159621282
14-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;ethane;ethene
CID 144508346
1-bromo-4-phenylbenzene;10-(4-phenylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 160887146
bis[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9,17,24-tetrazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(24),3,5,7,9,11(16),12,14,18,20,22-undecaene
CID 159398017
2-(4-bromophenyl)pyridine;5-naphthalen-2-yl-10-(4-pyridin-2-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 158689459
13-(1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 144508413
14-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 89391838

Frequently Asked Questions

What is the IUPAC name of (5E)-4-methylidene-5-prop-2-enylidene-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,6,8(13),9,11,15,17,19-nonaene?
The IUPAC name of (5E)-4-methylidene-5-prop-2-enylidene-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,6,8(13),9,11,15,17,19-nonaene (CID 144508455) is (5E)-4-methylidene-5-prop-2-enylidene-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,6,8(13),9,11,15,17,19-nonaene.
What is the SMILES notation for (5E)-4-methylidene-5-prop-2-enylidene-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,6,8(13),9,11,15,17,19-nonaene?
The canonical SMILES for (5E)-4-methylidene-5-prop-2-enylidene-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,6,8(13),9,11,15,17,19-nonaene is C=C/C=c1/nc2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3n3c4ccccc4nc3c2cc1=C.
What is the InChIKey of (5E)-4-methylidene-5-prop-2-enylidene-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,6,8(13),9,11,15,17,19-nonaene?
The InChIKey is WYRBTHHSXWZHIB-UFFVCSGVSA-N. The full InChI is InChI=1S/C28H26BN3O2/c1-7-10-21-17(2)15-20-25(30-21)19-14-13-18(29-33-27(3,4)28(5,6)34-29)16-24(19)32-23-12-9-8-11-22(23)31-26(20)32/h7-16H,1-2H2,3-6H3/b21-10+.
What are the key properties of (5E)-4-methylidene-5-prop-2-enylidene-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,6,8(13),9,11,15,17,19-nonaene?
(5E)-4-methylidene-5-prop-2-enylidene-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,6,8(13),9,11,15,17,19-nonaene has a molecular weight of 447.35 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-methylidene-5-prop-2-enylidene-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,6,8(13),9,11,15,17,19-nonaene is sourced from PubChem (CID 144508455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).