12-phenyl-2-quinazolin-2-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

C30H18BN3OS — CID 140795716

IUPAC12-phenyl-2-quinazolin-2-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(c3ncc4ccccc4n3)c3c2sc2ccccc32)cc1
InChIInChI=1S/C30H18BN3OS/c1-2-11-20(12-3-1)31-28-26(21-13-5-8-16-24(21)35-28)34(27-22-14-6-9-17-25(22)36-29(27)31)30-32-18-19-10-4-7-15-23(19)33-30/h1-18H
InChIKeyFHKIVJFIXBBBIF-UHFFFAOYSA-N
MW479.37 g/mol
LogP5.89
Rot. Bonds2

About 12-phenyl-2-quinazolin-2-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-quinazolin-2-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 140795716) has the molecular formula C30H18BN3OS and a molecular weight of 479.37 g/mol. Its IUPAC name is 12-phenyl-2-quinazolin-2-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-quinazolin-2-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 CID140795716
Molecular FormulaC30H18BN3OS
Molecular Weight479.37 g/mol
Exact Mass479.13
IUPAC Name12-phenyl-2-quinazolin-2-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(c3ncc4ccccc4n3)c3c2sc2ccccc32)cc1
InChIInChI=1S/C30H18BN3OS/c1-2-11-20(12-3-1)31-28-26(21-13-5-8-16-24(21)35-28)34(27-22-14-6-9-17-25(22)36-29(27)31)30-32-18-19-10-4-7-15-23(19)33-30/h1-18H
InChIKeyFHKIVJFIXBBBIF-UHFFFAOYSA-N
XLogP5.89
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.37
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-phenyl-2-quinazolin-2-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-2-quinazolin-2-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-quinazolin-2-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 140795716) is 12-phenyl-2-quinazolin-2-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-quinazolin-2-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-quinazolin-2-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(c3ncc4ccccc4n3)c3c2sc2ccccc32)cc1.
What is the InChIKey of 12-phenyl-2-quinazolin-2-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 FHKIVJFIXBBBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BN3OS/c1-2-11-20(12-3-1)31-28-26(21-13-5-8-16-24(21)35-28)34(27-22-14-6-9-17-25(22)36-29(27)31)30-32-18-19-10-4-7-15-23(19)33-30/h1-18H.
What are the key properties of 12-phenyl-2-quinazolin-2-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-quinazolin-2-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 479.37 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-2-quinazolin-2-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 140795716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).