2,12-diphenyl-10,14-dithia-2,8,16-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4(9),5,7,15(20),16,18-octaene

C26H16BN3S2 — CID 140795551

IUPAC2,12-diphenyl-10,14-dithia-2,8,16-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4(9),5,7,15(20),16,18-octaene
SMILESc1ccc(B2c3sc4ncccc4c3N(c3ccccc3)c3c2sc2ncccc32)cc1
InChIInChI=1S/C26H16BN3S2/c1-3-9-17(10-4-1)27-23-21(19-13-7-15-28-25(19)31-23)30(18-11-5-2-6-12-18)22-20-14-8-16-29-26(20)32-24(22)27/h1-16H
InChIKeyFCHMLSWVUVWHND-UHFFFAOYSA-N
MW445.38 g/mol
LogP5.21
Rot. Bonds2

About 2,12-diphenyl-10,14-dithia-2,8,16-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4(9),5,7,15(20),16,18-octaene

2,12-diphenyl-10,14-dithia-2,8,16-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4(9),5,7,15(20),16,18-octaene (PubChem CID 140795551) has the molecular formula C26H16BN3S2 and a molecular weight of 445.38 g/mol. Its IUPAC name is 2,12-diphenyl-10,14-dithia-2,8,16-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4(9),5,7,15(20),16,18-octaene.

Molecular Properties

Compound Name2,12-diphenyl-10,14-dithia-2,8,16-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4(9),5,7,15(20),16,18-octaene
PubChem CID140795551
Molecular FormulaC26H16BN3S2
Molecular Weight445.38 g/mol
Exact Mass445.09
IUPAC Name2,12-diphenyl-10,14-dithia-2,8,16-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4(9),5,7,15(20),16,18-octaene
SMILESc1ccc(B2c3sc4ncccc4c3N(c3ccccc3)c3c2sc2ncccc32)cc1
InChIInChI=1S/C26H16BN3S2/c1-3-9-17(10-4-1)27-23-21(19-13-7-15-28-25(19)31-23)30(18-11-5-2-6-12-18)22-20-14-8-16-29-26(20)32-24(22)27/h1-16H
InChIKeyFCHMLSWVUVWHND-UHFFFAOYSA-N
XLogP5.21
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,12-diphenyl-10,14-dithia-2,8,16-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4(9),5,7,15(20),16,18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,12-diphenyl-10,14-dithia-2,8,16-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4(9),5,7,15(20),16,18-octaene?
The IUPAC name of 2,12-diphenyl-10,14-dithia-2,8,16-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4(9),5,7,15(20),16,18-octaene (CID 140795551) is 2,12-diphenyl-10,14-dithia-2,8,16-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4(9),5,7,15(20),16,18-octaene.
What is the SMILES notation for 2,12-diphenyl-10,14-dithia-2,8,16-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4(9),5,7,15(20),16,18-octaene?
The canonical SMILES for 2,12-diphenyl-10,14-dithia-2,8,16-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4(9),5,7,15(20),16,18-octaene is c1ccc(B2c3sc4ncccc4c3N(c3ccccc3)c3c2sc2ncccc32)cc1.
What is the InChIKey of 2,12-diphenyl-10,14-dithia-2,8,16-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4(9),5,7,15(20),16,18-octaene?
The InChIKey is FCHMLSWVUVWHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BN3S2/c1-3-9-17(10-4-1)27-23-21(19-13-7-15-28-25(19)31-23)30(18-11-5-2-6-12-18)22-20-14-8-16-29-26(20)32-24(22)27/h1-16H.
What are the key properties of 2,12-diphenyl-10,14-dithia-2,8,16-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4(9),5,7,15(20),16,18-octaene?
2,12-diphenyl-10,14-dithia-2,8,16-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4(9),5,7,15(20),16,18-octaene has a molecular weight of 445.38 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-diphenyl-10,14-dithia-2,8,16-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4(9),5,7,15(20),16,18-octaene is sourced from PubChem (CID 140795551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).