17-methyl-13-phenyl-6-aza-19-azonia-13-phospha-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,15,17,19-nonaene

C25H19BN2P+ — CID 158745415

IUPAC17-methyl-13-phenyl-6-aza-19-azonia-13-phospha-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,15,17,19-nonaene
SMILESCc1cc2c3[n+](c1)Cc1cccc(c1-3)N1B2P(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H19BN2P/c1-17-14-20-25-24-18(16-27(25)15-17)8-7-12-22(24)28-21-11-5-6-13-23(21)29(26(20)28)19-9-3-2-4-10-19/h2-15H,16H2,1H3/q+1
InChIKeyBYOONKYNJUBKAT-UHFFFAOYSA-N
MW389.23 g/mol
LogP3.60
Rot. Bonds1

About 17-methyl-13-phenyl-6-aza-19-azonia-13-phospha-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,15,17,19-nonaene

17-methyl-13-phenyl-6-aza-19-azonia-13-phospha-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,15,17,19-nonaene (PubChem CID 158745415) has the molecular formula C25H19BN2P+ and a molecular weight of 389.23 g/mol. Its IUPAC name is 17-methyl-13-phenyl-6-aza-19-azonia-13-phospha-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,15,17,19-nonaene.

Molecular Properties

Compound Name17-methyl-13-phenyl-6-aza-19-azonia-13-phospha-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,15,17,19-nonaene
PubChem CID158745415
Molecular FormulaC25H19BN2P+
Molecular Weight389.23 g/mol
Exact Mass389.14
IUPAC Name17-methyl-13-phenyl-6-aza-19-azonia-13-phospha-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,15,17,19-nonaene
SMILESCc1cc2c3[n+](c1)Cc1cccc(c1-3)N1B2P(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H19BN2P/c1-17-14-20-25-24-18(16-27(25)15-17)8-7-12-22(24)28-21-11-5-6-13-23(21)29(26(20)28)19-9-3-2-4-10-19/h2-15H,16H2,1H3/q+1
InChIKeyBYOONKYNJUBKAT-UHFFFAOYSA-N
XLogP3.60
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17-methyl-13-phenyl-6-aza-19-azonia-13-phospha-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,15,17,19-nonaene?
The IUPAC name of 17-methyl-13-phenyl-6-aza-19-azonia-13-phospha-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,15,17,19-nonaene (CID 158745415) is 17-methyl-13-phenyl-6-aza-19-azonia-13-phospha-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,15,17,19-nonaene.
What is the SMILES notation for 17-methyl-13-phenyl-6-aza-19-azonia-13-phospha-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,15,17,19-nonaene?
The canonical SMILES for 17-methyl-13-phenyl-6-aza-19-azonia-13-phospha-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,15,17,19-nonaene is Cc1cc2c3[n+](c1)Cc1cccc(c1-3)N1B2P(c2ccccc2)c2ccccc21.
What is the InChIKey of 17-methyl-13-phenyl-6-aza-19-azonia-13-phospha-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,15,17,19-nonaene?
The InChIKey is BYOONKYNJUBKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BN2P/c1-17-14-20-25-24-18(16-27(25)15-17)8-7-12-22(24)28-21-11-5-6-13-23(21)29(26(20)28)19-9-3-2-4-10-19/h2-15H,16H2,1H3/q+1.
What are the key properties of 17-methyl-13-phenyl-6-aza-19-azonia-13-phospha-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,15,17,19-nonaene?
17-methyl-13-phenyl-6-aza-19-azonia-13-phospha-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,15,17,19-nonaene has a molecular weight of 389.23 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-13-phenyl-6-aza-19-azonia-13-phospha-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,15,17,19-nonaene is sourced from PubChem (CID 158745415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).