4,5,11,17-tetramethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

C22H19BO2 — CID 174149342

IUPAC4,5,11,17-tetramethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
SMILESCc1ccc2c(c1)Oc1cc(C)cc3c1B2c1cc(C)c(C)cc1O3
InChIInChI=1S/C22H19BO2/c1-12-5-6-16-18(7-12)24-20-8-13(2)9-21-22(20)23(16)17-10-14(3)15(4)11-19(17)25-21/h5-11H,1-4H3
InChIKeyFGZGFBUTKZBPQN-UHFFFAOYSA-N
MW326.20 g/mol
LogP3.65
Rot. Bonds

About 4,5,11,17-tetramethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

4,5,11,17-tetramethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 174149342) has the molecular formula C22H19BO2 and a molecular weight of 326.20 g/mol. Its IUPAC name is 4,5,11,17-tetramethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name4,5,11,17-tetramethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
PubChem CID174149342
Molecular FormulaC22H19BO2
Molecular Weight326.20 g/mol
Exact Mass326.15
IUPAC Name4,5,11,17-tetramethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
SMILESCc1ccc2c(c1)Oc1cc(C)cc3c1B2c1cc(C)c(C)cc1O3
InChIInChI=1S/C22H19BO2/c1-12-5-6-16-18(7-12)24-20-8-13(2)9-21-22(20)23(16)17-10-14(3)15(4)11-19(17)25-21/h5-11H,1-4H3
InChIKeyFGZGFBUTKZBPQN-UHFFFAOYSA-N
XLogP3.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5,11,17-tetramethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene with MolForge

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Related Compounds

5,11,17-trimethyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174100029
17-methyl-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-5-amine
CID 163621189
11-methyl-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-(4-methylphenyl)benzo[b][1,4]benzoxaborinine
CID 158699032
6,11-dimethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 174071869
9-[4-(5,17-dimethyl-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-11-yl)-3-methylphenyl]-3,6-dimethylcarbazole
CID 144879672
1,3-diphenoxybenzene;5-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 159963957
9,15,20,39-tetramethyl-28,34-bis(trifluoromethyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
CID 174153493
9-[17-(3,6-dimethylcarbazol-9-yl)-11-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-5-yl]-3,6-dimethylcarbazole
CID 144879634
9,15,34-trimethyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
CID 170525565
5-(4-methylphenyl)-17-(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 161077595
9-(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-nonaen-11-yl)-3,6-dimethylcarbazole
CID 163727345
4-tert-butyl-18-[3-(18-tert-butyl-11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-5-(11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-11-methyl-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-nonaene
CID 164840950

Frequently Asked Questions

What is the IUPAC name of 4,5,11,17-tetramethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 4,5,11,17-tetramethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 174149342) is 4,5,11,17-tetramethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 4,5,11,17-tetramethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 4,5,11,17-tetramethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is Cc1ccc2c(c1)Oc1cc(C)cc3c1B2c1cc(C)c(C)cc1O3.
What is the InChIKey of 4,5,11,17-tetramethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is FGZGFBUTKZBPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BO2/c1-12-5-6-16-18(7-12)24-20-8-13(2)9-21-22(20)23(16)17-10-14(3)15(4)11-19(17)25-21/h5-11H,1-4H3.
What are the key properties of 4,5,11,17-tetramethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
4,5,11,17-tetramethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 326.20 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,11,17-tetramethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 174149342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).