3,19-dimethyl-8-phenyl-14-oxa-8,10-diaza-3,19-diazonia-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

C23H19BN4O+2 — CID 161075009

IUPAC3,19-dimethyl-8-phenyl-14-oxa-8,10-diaza-3,19-diazonia-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
SMILESC[n+]1cccc2c1B1c3c(ccnc3N(c3ccccc3)c3ccc[n+](C)c31)O2
InChIInChI=1S/C23H19BN4O/c1-26-14-6-10-17-21(26)24-20-18(29-19-11-7-15-27(2)22(19)24)12-13-25-23(20)28(17)16-8-4-3-5-9-16/h3-15H,1-2H3/q+2
InChIKeyHKQVRESXBBPBMF-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.14
Rot. Bonds1

About 3,19-dimethyl-8-phenyl-14-oxa-8,10-diaza-3,19-diazonia-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

3,19-dimethyl-8-phenyl-14-oxa-8,10-diaza-3,19-diazonia-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 (PubChem CID 161075009) has the molecular formula C23H19BN4O+2 and a molecular weight of 378.24 g/mol. Its IUPAC name is 3,19-dimethyl-8-phenyl-14-oxa-8,10-diaza-3,19-diazonia-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.

Molecular Properties

Compound Name3,19-dimethyl-8-phenyl-14-oxa-8,10-diaza-3,19-diazonia-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
PubChem CID161075009
Molecular FormulaC23H19BN4O+2
Molecular Weight378.24 g/mol
Exact Mass378.16
IUPAC Name3,19-dimethyl-8-phenyl-14-oxa-8,10-diaza-3,19-diazonia-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
SMILESC[n+]1cccc2c1B1c3c(ccnc3N(c3ccccc3)c3ccc[n+](C)c31)O2
InChIInChI=1S/C23H19BN4O/c1-26-14-6-10-17-21(26)24-20-18(29-19-11-7-15-27(2)22(19)24)12-13-25-23(20)28(17)16-8-4-3-5-9-16/h3-15H,1-2H3/q+2
InChIKeyHKQVRESXBBPBMF-UHFFFAOYSA-N
XLogP1.14
TPSA33.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,19-dimethyl-8-phenyl-14-oxa-8,10-diaza-3,19-diazonia-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 with MolForge

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Related Compounds

3,19-dimethyl-8-phenyl-14-oxa-8,10-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;3,19-dimethyl-14-phenyl-8-oxa-11,14-diaza-3,19-diazonia-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;3,19-dimethyl-14-phenyl-8-oxa-5,11,14,17-tetraza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-14-phenyl-8-oxa-6,11,14,16-tetraza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-14-phenyl-8-oxa-5,14,17-triaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;3,19-dimethyl-14-phenyl-8-oxa-6,14,16-triaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 157391173
3,19-dimethyl-14-phenyl-8-oxa-6,14,16-triaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 157391177
11-tert-butyl-3,19-dimethyl-14-phenyl-8-oxa-10,12,14-triaza-3,19-diazonia-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 157154642
3,19-dimethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-8,14-diphenyl-8,14-diaza-3,19-diazonia-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;3,19-dimethyl-8,14-diphenyl-8,10,12,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-8,14-diphenyl-8,10,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;3,19-dimethyl-8,14-diphenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 161402716
3,19-dimethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-14-phenyl-8-oxa-10,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;3,19-dimethyl-14-phenyl-8-oxa-10,14-diaza-3,19-diazonia-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;3,19-dimethyl-14-phenyl-8-oxa-5,10,12,14,17-pentaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;3,19-dimethyl-8-phenyl-14-oxa-5,8,12-triaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene;3,19-dimethyl-8-phenyl-14-oxa-6,8,12-triaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
CID 157062770
ethane;10-phenylphenoxazine
CID 123756019
22,30-diphenyl-11,16-dioxa-22,30-diaza-1,4-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
CID 166568329
14-phenyl-8,22-dioxa-4,6,14-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 148950516
12,18,22,28-tetraphenyl-12,14,18,20,22,28-hexaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene
CID 169021169
14,22,22-triphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 159230245
CID 148566155
CID 148566155
10-[2-[3,5-bis(4-phenoxazin-10-ylpyrimidin-2-yl)phenyl]pyrimidin-4-yl]phenoxazine
CID 147100386

Frequently Asked Questions

What is the IUPAC name of 3,19-dimethyl-8-phenyl-14-oxa-8,10-diaza-3,19-diazonia-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?
The IUPAC name of 3,19-dimethyl-8-phenyl-14-oxa-8,10-diaza-3,19-diazonia-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 161075009) is 3,19-dimethyl-8-phenyl-14-oxa-8,10-diaza-3,19-diazonia-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.
What is the SMILES notation for 3,19-dimethyl-8-phenyl-14-oxa-8,10-diaza-3,19-diazonia-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?
The canonical SMILES for 3,19-dimethyl-8-phenyl-14-oxa-8,10-diaza-3,19-diazonia-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 is C[n+]1cccc2c1B1c3c(ccnc3N(c3ccccc3)c3ccc[n+](C)c31)O2.
What is the InChIKey of 3,19-dimethyl-8-phenyl-14-oxa-8,10-diaza-3,19-diazonia-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?
The InChIKey is HKQVRESXBBPBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BN4O/c1-26-14-6-10-17-21(26)24-20-18(29-19-11-7-15-27(2)22(19)24)12-13-25-23(20)28(17)16-8-4-3-5-9-16/h3-15H,1-2H3/q+2.
What are the key properties of 3,19-dimethyl-8-phenyl-14-oxa-8,10-diaza-3,19-diazonia-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?
3,19-dimethyl-8-phenyl-14-oxa-8,10-diaza-3,19-diazonia-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 has a molecular weight of 378.24 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,19-dimethyl-8-phenyl-14-oxa-8,10-diaza-3,19-diazonia-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 is sourced from PubChem (CID 161075009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).