12-phenyl-2-(2-phenylpyrimidin-5-yl)-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene

C32H20BN3OS — CID 140795569

IUPAC12-phenyl-2-(2-phenylpyrimidin-5-yl)-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
SMILESc1ccc(B2c3oc4ccccc4c3N(c3cnc(-c4ccccc4)nc3)c3c2sc2ccccc32)cc1
InChIInChI=1S/C32H20BN3OS/c1-3-11-21(12-4-1)32-34-19-23(20-35-32)36-28-24-15-7-9-17-26(24)37-30(28)33(22-13-5-2-6-14-22)31-29(36)25-16-8-10-18-27(25)38-31/h1-20H
InChIKeyLYXQUIGTOVTRAG-UHFFFAOYSA-N
MW505.41 g/mol
LogP6.40
Rot. Bonds3

About 12-phenyl-2-(2-phenylpyrimidin-5-yl)-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene

12-phenyl-2-(2-phenylpyrimidin-5-yl)-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene (PubChem CID 140795569) has the molecular formula C32H20BN3OS and a molecular weight of 505.41 g/mol. Its IUPAC name is 12-phenyl-2-(2-phenylpyrimidin-5-yl)-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene.

Molecular Properties

Compound Name12-phenyl-2-(2-phenylpyrimidin-5-yl)-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
PubChem CID140795569
Molecular FormulaC32H20BN3OS
Molecular Weight505.41 g/mol
Exact Mass505.14
IUPAC Name12-phenyl-2-(2-phenylpyrimidin-5-yl)-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
SMILESc1ccc(B2c3oc4ccccc4c3N(c3cnc(-c4ccccc4)nc3)c3c2sc2ccccc32)cc1
InChIInChI=1S/C32H20BN3OS/c1-3-11-21(12-4-1)32-34-19-23(20-35-32)36-28-24-15-7-9-17-26(24)37-30(28)33(22-13-5-2-6-14-22)31-29(36)25-16-8-10-18-27(25)38-31/h1-20H
InChIKeyLYXQUIGTOVTRAG-UHFFFAOYSA-N
XLogP6.40
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-phenyl-2-(2-phenylpyrimidin-5-yl)-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?
The IUPAC name of 12-phenyl-2-(2-phenylpyrimidin-5-yl)-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene (CID 140795569) is 12-phenyl-2-(2-phenylpyrimidin-5-yl)-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene.
What is the SMILES notation for 12-phenyl-2-(2-phenylpyrimidin-5-yl)-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?
The canonical SMILES for 12-phenyl-2-(2-phenylpyrimidin-5-yl)-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene is c1ccc(B2c3oc4ccccc4c3N(c3cnc(-c4ccccc4)nc3)c3c2sc2ccccc32)cc1.
What is the InChIKey of 12-phenyl-2-(2-phenylpyrimidin-5-yl)-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?
The InChIKey is LYXQUIGTOVTRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20BN3OS/c1-3-11-21(12-4-1)32-34-19-23(20-35-32)36-28-24-15-7-9-17-26(24)37-30(28)33(22-13-5-2-6-14-22)31-29(36)25-16-8-10-18-27(25)38-31/h1-20H.
What are the key properties of 12-phenyl-2-(2-phenylpyrimidin-5-yl)-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?
12-phenyl-2-(2-phenylpyrimidin-5-yl)-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene has a molecular weight of 505.41 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-2-(2-phenylpyrimidin-5-yl)-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene is sourced from PubChem (CID 140795569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).