11,11-diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene

C29H20BNOS — CID 139160728

IUPAC11,11-diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene
SMILESc1ccc([B-]2(c3ccccc3)Oc3c(ccc4ccccc34)-c3sc4ccccc4[n+]32)cc1
InChIInChI=1S/C29H20BNOS/c1-3-12-22(13-4-1)30(23-14-5-2-6-15-23)31-26-17-9-10-18-27(26)33-29(31)25-20-19-21-11-7-8-16-24(21)28(25)32-30/h1-20H
InChIKeyOYJLNNBOSFUSOZ-UHFFFAOYSA-N
MW441.36 g/mol
LogP5.51
Rot. Bonds2

About 11,11-diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene

11,11-diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene (PubChem CID 139160728) has the molecular formula C29H20BNOS and a molecular weight of 441.36 g/mol. Its IUPAC name is 11,11-diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene.

Molecular Properties

Compound Name11,11-diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene
PubChem CID139160728
Molecular FormulaC29H20BNOS
Molecular Weight441.36 g/mol
Exact Mass441.14
IUPAC Name11,11-diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene
SMILESc1ccc([B-]2(c3ccccc3)Oc3c(ccc4ccccc34)-c3sc4ccccc4[n+]32)cc1
InChIInChI=1S/C29H20BNOS/c1-3-12-22(13-4-1)30(23-14-5-2-6-15-23)31-26-17-9-10-18-27(26)33-29(31)25-20-19-21-11-7-8-16-24(21)28(25)32-30/h1-20H
InChIKeyOYJLNNBOSFUSOZ-UHFFFAOYSA-N
XLogP5.51
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.36
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11,11-diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene with MolForge

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

Launch Full Analysis

Related Compounds

Benzothiazolyl-beta-naphthol
CID 242058
2-(1,3-Benzothiazol-2(3H)-ylidene)naphthalen-1(2H)-one
CID 136055201
2-(6-Methylbenzo[d]thiazol-2-yl)naphthalen-1-ol
CID 136074721
2-Naphthalenol, 3-(2-benzothiazolyl)-
CID 135590436
6-(2-Benzothiazolyl)-2-naphthalenol
CID 136069951
9,9-Diphenyl-8-oxa-17-thia-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene
CID 139160726
6-(2-(Benzothiazol-2-yl)vinyl)naphthalen-2-ol
CID 141742609
[2-(1,3-Benzothiazol-2-yl)-4-(4-fluorophenyl)phenyl] hypoiodite
CID 71080659
3-Anthracen-9-yloxy-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744078
3-Phenanthren-9-yloxy-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744340
3-Naphthalen-1-yloxy-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744347
[6-(1,3-Benzothiazol-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 142749798

Frequently Asked Questions

What is the IUPAC name of 11,11-diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene?
The IUPAC name of 11,11-diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene (CID 139160728) is 11,11-diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene.
What is the SMILES notation for 11,11-diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene?
The canonical SMILES for 11,11-diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene is c1ccc([B-]2(c3ccccc3)Oc3c(ccc4ccccc34)-c3sc4ccccc4[n+]32)cc1.
What is the InChIKey of 11,11-diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene?
The InChIKey is OYJLNNBOSFUSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20BNOS/c1-3-12-22(13-4-1)30(23-14-5-2-6-15-23)31-26-17-9-10-18-27(26)33-29(31)25-20-19-21-11-7-8-16-24(21)28(25)32-30/h1-20H.
What are the key properties of 11,11-diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene?
11,11-diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene has a molecular weight of 441.36 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene is sourced from PubChem (CID 139160728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).