3,4,5,6-tetradeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine

C24H16BNO — CID 164930481

IUPAC3,4,5,6-tetradeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine
SMILES[2H]c1c([2H])c([2H])c(Nc2ccc3c(c2)Oc2cccc4c2B3c2c([2H])c([2H])c([2H])c([2H])c2-4)c([2H])c1[2H]
InChIInChI=1S/C24H16BNO/c1-2-7-16(8-3-1)26-17-13-14-21-23(15-17)27-22-12-6-10-19-18-9-4-5-11-20(18)25(21)24(19)22/h1-15,26H/i1D,2D,3D,4D,5D,7D,8D,9D,11D
InChIKeyRSJYROKNHVZXDK-DZQUKBDMSA-N
MW354.26 g/mol
LogP4.03
Rot. Bonds2

About 3,4,5,6-tetradeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine

3,4,5,6-tetradeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine (PubChem CID 164930481) has the molecular formula C24H16BNO and a molecular weight of 354.26 g/mol. Its IUPAC name is 3,4,5,6-tetradeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine.

Molecular Properties

Compound Name3,4,5,6-tetradeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine
PubChem CID164930481
Molecular FormulaC24H16BNO
Molecular Weight354.26 g/mol
Exact Mass354.19
IUPAC Name3,4,5,6-tetradeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine
SMILES[2H]c1c([2H])c([2H])c(Nc2ccc3c(c2)Oc2cccc4c2B3c2c([2H])c([2H])c([2H])c([2H])c2-4)c([2H])c1[2H]
InChIInChI=1S/C24H16BNO/c1-2-7-16(8-3-1)26-17-13-14-21-23(15-17)27-22-12-6-10-19-18-9-4-5-11-20(18)25(21)24(19)22/h1-15,26H/i1D,2D,3D,4D,5D,7D,8D,9D,11D
InChIKeyRSJYROKNHVZXDK-DZQUKBDMSA-N
XLogP4.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,4,5,6-tetradeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine 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

12-oxa-1-borahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2,4,6,8,10,13,15,17(24),18,20,22-undecaene
CID 164930443
5-(fluoromethyl)-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 142356948
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
12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 162713674
20,39-bis(2-phenylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
CID 170525327
11,23-bis(2,3,4,5,6-pentadeuteriophenyl)-20-thia-11-aza-1-boraheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2,4(12),5,7,9,13,15(27),16,18,21(26),22,24-dodecaene;3,4,5,6-tetradeuterio-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine;15,16,17,18-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
CID 167592741
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
5-(9,9'-spirobi[fluorene]-2-yl)-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 142513835
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
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),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
CID 170525835
11-[2-[2-[2-(2-phenylphenyl)phenyl]phenyl]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
CID 153293300
4-[4-(17-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)phenyl]pyridine
CID 144879419

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetradeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine?
The IUPAC name of 3,4,5,6-tetradeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine (CID 164930481) is 3,4,5,6-tetradeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine.
What is the SMILES notation for 3,4,5,6-tetradeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine?
The canonical SMILES for 3,4,5,6-tetradeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine is [2H]c1c([2H])c([2H])c(Nc2ccc3c(c2)Oc2cccc4c2B3c2c([2H])c([2H])c([2H])c([2H])c2-4)c([2H])c1[2H].
What is the InChIKey of 3,4,5,6-tetradeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine?
The InChIKey is RSJYROKNHVZXDK-DZQUKBDMSA-N. The full InChI is InChI=1S/C24H16BNO/c1-2-7-16(8-3-1)26-17-13-14-21-23(15-17)27-22-12-6-10-19-18-9-4-5-11-20(18)25(21)24(19)22/h1-15,26H/i1D,2D,3D,4D,5D,7D,8D,9D,11D.
What are the key properties of 3,4,5,6-tetradeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine?
3,4,5,6-tetradeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine has a molecular weight of 354.26 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetradeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-13-oxa-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-amine is sourced from PubChem (CID 164930481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).