7-pyridin-2-yl-5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene-18-carbonitrile

C30H15BN2O3 — CID 176802162

IUPAC7-pyridin-2-yl-5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene-18-carbonitrile
SMILESN#Cc1cc2c3c(c1)Oc1cc4c(cc1B3c1ccccc1O2)oc1c(-c2ccccn2)cccc14
InChIInChI=1S/C30H15BN2O3/c32-16-17-12-27-29-28(13-17)35-26-14-20-18-6-5-7-19(23-9-3-4-11-33-23)30(18)36-25(20)15-22(26)31(29)21-8-1-2-10-24(21)34-27/h1-15H
InChIKeyVZJITFQVERHTAE-UHFFFAOYSA-N
MW462.27 g/mol
LogP5.25
Rot. Bonds1

About 7-pyridin-2-yl-5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene-18-carbonitrile

7-pyridin-2-yl-5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene-18-carbonitrile (PubChem CID 176802162) has the molecular formula C30H15BN2O3 and a molecular weight of 462.27 g/mol. Its IUPAC name is 7-pyridin-2-yl-5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene-18-carbonitrile.

Molecular Properties

Compound Name7-pyridin-2-yl-5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene-18-carbonitrile
PubChem CID176802162
Molecular FormulaC30H15BN2O3
Molecular Weight462.27 g/mol
Exact Mass462.12
IUPAC Name7-pyridin-2-yl-5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene-18-carbonitrile
SMILESN#Cc1cc2c3c(c1)Oc1cc4c(cc1B3c1ccccc1O2)oc1c(-c2ccccn2)cccc14
InChIInChI=1S/C30H15BN2O3/c32-16-17-12-27-29-28(13-17)35-26-14-20-18-6-5-7-19(23-9-3-4-11-33-23)30(18)36-25(20)15-22(26)31(29)21-8-1-2-10-24(21)34-27/h1-15H
InChIKeyVZJITFQVERHTAE-UHFFFAOYSA-N
XLogP5.25
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.27
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-pyridin-2-yl-5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene-18-carbonitrile with MolForge

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Related Compounds

trimethyl-[2-(5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-7-yl)-4-pyridinyl]germane
CID 176802119
trimethyl-[6-(5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-7-yl)-3-pyridinyl]germane
CID 176802081
4-tert-butyl-2-[14-(2,4,6-trimethylphenyl)-10,21-dioxa-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]pyridine
CID 169301862
1-fluoro-6-pyridin-2-yldibenzofuran-3-carbonitrile
CID 170250799
11-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140684270
15-N,25-N-bis(2,6-dipyridin-2-ylphenyl)-15-N,25-N-diphenyl-12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 166011329
2-dibenzofuran-4-ylpyridine
CID 59500175
15,21,34,40-tetraoxa-1,8-diboradodecacyclo[33.11.1.18,16.02,33.04,31.05,24.07,22.09,14.025,30.039,47.041,46.020,48]octatetraconta-2,4(31),5(24),6,9,11,13,16(48),17,19,22,25,27,29,32,35,37,39(47),41,43,45-henicosaene
CID 163600855
4-(3-cyanophenyl)-6-pyridin-2-yldibenzofuran-3-carbonitrile
CID 166043478
CID 176802088
CID 176802088
2-(18-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)pyridine
CID 144879316
4-pyridin-2-ylxanthen-9-one
CID 167260109

Frequently Asked Questions

What is the IUPAC name of 7-pyridin-2-yl-5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene-18-carbonitrile?
The IUPAC name of 7-pyridin-2-yl-5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene-18-carbonitrile (CID 176802162) is 7-pyridin-2-yl-5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene-18-carbonitrile.
What is the SMILES notation for 7-pyridin-2-yl-5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene-18-carbonitrile?
The canonical SMILES for 7-pyridin-2-yl-5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene-18-carbonitrile is N#Cc1cc2c3c(c1)Oc1cc4c(cc1B3c1ccccc1O2)oc1c(-c2ccccn2)cccc14.
What is the InChIKey of 7-pyridin-2-yl-5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene-18-carbonitrile?
The InChIKey is VZJITFQVERHTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15BN2O3/c32-16-17-12-27-29-28(13-17)35-26-14-20-18-6-5-7-19(23-9-3-4-11-33-23)30(18)36-25(20)15-22(26)31(29)21-8-1-2-10-24(21)34-27/h1-15H.
What are the key properties of 7-pyridin-2-yl-5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene-18-carbonitrile?
7-pyridin-2-yl-5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene-18-carbonitrile has a molecular weight of 462.27 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyridin-2-yl-5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene-18-carbonitrile is sourced from PubChem (CID 176802162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).