3,4,5,6,16,17,18,19-octadeuterio-N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

C42H30BN3 — CID 162494590

IUPAC3,4,5,6,16,17,18,19-octadeuterio-N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])B1c3c(cc(N(c4ccccc4)c4ccccc4)cc3N(c3ccccc3)c3c([2H])c([2H])c([2H])c([2H])c31)N2c1ccccc1
InChIInChI=1S/C42H30BN3/c1-5-17-31(18-6-1)44(32-19-7-2-8-20-32)35-29-40-42-41(30-35)46(34-23-11-4-12-24-34)39-28-16-14-26-37(39)43(42)36-25-13-15-27-38(36)45(40)33-21-9-3-10-22-33/h1-30H/i13D,14D,15D,16D,25D,26D,27D,28D
InChIKeyFXYCRDCLSFXFIQ-BJKITNDTSA-N
MW595.58 g/mol
LogP9.24
Rot. Bonds5

About 3,4,5,6,16,17,18,19-octadeuterio-N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

3,4,5,6,16,17,18,19-octadeuterio-N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (PubChem CID 162494590) has the molecular formula C42H30BN3 and a molecular weight of 595.58 g/mol. Its IUPAC name is 3,4,5,6,16,17,18,19-octadeuterio-N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.

Molecular Properties

Compound Name3,4,5,6,16,17,18,19-octadeuterio-N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
PubChem CID162494590
Molecular FormulaC42H30BN3
Molecular Weight595.58 g/mol
Exact Mass595.30
IUPAC Name3,4,5,6,16,17,18,19-octadeuterio-N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])B1c3c(cc(N(c4ccccc4)c4ccccc4)cc3N(c3ccccc3)c3c([2H])c([2H])c([2H])c([2H])c31)N2c1ccccc1
InChIInChI=1S/C42H30BN3/c1-5-17-31(18-6-1)44(32-19-7-2-8-20-32)35-29-40-42-41(30-35)46(34-23-11-4-12-24-34)39-28-16-14-26-37(39)43(42)36-25-13-15-27-38(36)45(40)33-21-9-3-10-22-33/h1-30H/i13D,14D,15D,16D,25D,26D,27D,28D
InChIKeyFXYCRDCLSFXFIQ-BJKITNDTSA-N
XLogP9.24
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.58
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4,5,6,16,17,18,19-octadeuterio-N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine with MolForge

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Related Compounds

N,N,5,12,16,22-hexakis-phenyl-5,12,16,22-tetraza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine
CID 155654379
N,N,12,18,22,28-hexakis-phenyl-12,18,22,28-tetraza-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-15-amine
CID 159024197
11-deuterio-N,N,8,18-tetraphenyl-14-(4-phenylphenyl)-8,14-diaza-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 162490397
N,N,16,22-tetraphenyl-5,12-dioxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine
CID 155654386
30,31,32,33-tetradeuterio-25-N,25-N,28-tris(2,3,4,5,6-pentadeuteriophenyl)-22-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-15-N,15-N,12,18-tetraphenyl-12,14,18,22,28-pentaza-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(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 169021207
N,N,3,8,14,19-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 160636400
4,18-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,17,19-hexadeuterio-N,N-diphenyl-14-(2,3,5,6-tetradeuterio-4-methylphenyl)-8,14-diaza-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-amine
CID 161007644
N,N,14-triphenyl-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-11-amine
CID 164807342
N,N,5,17-tetraphenyl-8,14-bis(4-tritylphenyl)-8,14-diaza-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-amine
CID 164715397
N,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine
CID 155654356
4-[2-(4-deuteriophenyl)propan-2-yl]-8-[4-[2-(4-deuteriophenyl)propan-2-yl]phenyl]-N,N-diphenyl-17-(2-phenylpropan-2-yl)-14-[3-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-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-11-amine
CID 162507832
N,N,8,11,17-pentakis-phenyl-14-(2-phenylpyrimidin-5-yl)-8,14-diaza-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-5-amine
CID 149249319

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,16,17,18,19-octadeuterio-N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The IUPAC name of 3,4,5,6,16,17,18,19-octadeuterio-N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (CID 162494590) is 3,4,5,6,16,17,18,19-octadeuterio-N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.
What is the SMILES notation for 3,4,5,6,16,17,18,19-octadeuterio-N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The canonical SMILES for 3,4,5,6,16,17,18,19-octadeuterio-N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is [2H]c1c([2H])c([2H])c2c(c1[2H])B1c3c(cc(N(c4ccccc4)c4ccccc4)cc3N(c3ccccc3)c3c([2H])c([2H])c([2H])c([2H])c31)N2c1ccccc1.
What is the InChIKey of 3,4,5,6,16,17,18,19-octadeuterio-N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The InChIKey is FXYCRDCLSFXFIQ-BJKITNDTSA-N. The full InChI is InChI=1S/C42H30BN3/c1-5-17-31(18-6-1)44(32-19-7-2-8-20-32)35-29-40-42-41(30-35)46(34-23-11-4-12-24-34)39-28-16-14-26-37(39)43(42)36-25-13-15-27-38(36)45(40)33-21-9-3-10-22-33/h1-30H/i13D,14D,15D,16D,25D,26D,27D,28D.
What are the key properties of 3,4,5,6,16,17,18,19-octadeuterio-N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
3,4,5,6,16,17,18,19-octadeuterio-N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine has a molecular weight of 595.58 g/mol, XLogP of 9.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,16,17,18,19-octadeuterio-N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is sourced from PubChem (CID 162494590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).