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-10-carbonitrile

C19H10BNO2 — CID 170517020

IUPAC8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-10-carbonitrile
SMILESN#Cc1ccc2c3c1Oc1ccccc1B3c1ccccc1O2
InChIInChI=1S/C19H10BNO2/c21-11-12-9-10-17-18-19(12)23-16-8-4-2-6-14(16)20(18)13-5-1-3-7-15(13)22-17/h1-10H
InChIKeyYBCFSXKFNMFOCB-UHFFFAOYSA-N
MW295.11 g/mol
LogP2.29
Rot. Bonds

About 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-10-carbonitrile

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-10-carbonitrile (PubChem CID 170517020) has the molecular formula C19H10BNO2 and a molecular weight of 295.11 g/mol. Its IUPAC name is 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-10-carbonitrile.

Molecular Properties

Compound Name8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-10-carbonitrile
PubChem CID170517020
Molecular FormulaC19H10BNO2
Molecular Weight295.11 g/mol
Exact Mass295.08
IUPAC Name8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-10-carbonitrile
SMILESN#Cc1ccc2c3c1Oc1ccccc1B3c1ccccc1O2
InChIInChI=1S/C19H10BNO2/c21-11-12-9-10-17-18-19(12)23-16-8-4-2-6-14(16)20(18)13-5-1-3-7-15(13)22-17/h1-10H
InChIKeyYBCFSXKFNMFOCB-UHFFFAOYSA-N
XLogP2.29
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.11
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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-10-carbonitrile with MolForge

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Related Compounds

10-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-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-11-carbonitrile
CID 170517065
3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene
CID 123300625
10-(2-phenylphenyl)-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 123411535
4,10,20,26,36,42-hexaoxa-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene
CID 123214081
10,22-diphenyl-3,15-dioxa-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaene
CID 166016106
10-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-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-11-carbonitrile
CID 170517057
dibenzo-p-dioxin-1-carbonitrile
CID 11275811
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
CID 123714623
12,26,38,52-tetraoxa-19,45-diboratridecacyclo[35.15.1.111,19.02,35.03,8.09,28.013,18.020,25.029,34.039,44.045,53.046,51.027,54]tetrapentaconta-1,3,5,7,9,11(54),13,15,17,20,22,24,27,29,31,33,35,37(53),39,41,43,46,48,50-tetracosaene
CID 164748142
10-pyren-1-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 123913013
5-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylbenzonitrile
CID 177263506
10-[2-(3-methylcarbazol-9-yl)phenyl]-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-11-carbonitrile
CID 174148246

Frequently Asked Questions

What is the IUPAC name of 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-10-carbonitrile?
The IUPAC name of 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-10-carbonitrile (CID 170517020) is 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-10-carbonitrile.
What is the SMILES notation for 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-10-carbonitrile?
The canonical SMILES for 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-10-carbonitrile is N#Cc1ccc2c3c1Oc1ccccc1B3c1ccccc1O2.
What is the InChIKey of 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-10-carbonitrile?
The InChIKey is YBCFSXKFNMFOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BNO2/c21-11-12-9-10-17-18-19(12)23-16-8-4-2-6-14(16)20(18)13-5-1-3-7-15(13)22-17/h1-10H.
What are the key properties of 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-10-carbonitrile?
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-10-carbonitrile has a molecular weight of 295.11 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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-10-carbonitrile is sourced from PubChem (CID 170517020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).