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

C25H18BNOS — CID 139160726

IUPAC9,9-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
SMILESc1ccc([B-]2(c3ccccc3)Oc3ccccc3-c3sc4ccccc4[n+]32)cc1
InChIInChI=1S/C25H18BNOS/c1-3-11-19(12-4-1)26(20-13-5-2-6-14-20)27-22-16-8-10-18-24(22)29-25(27)21-15-7-9-17-23(21)28-26/h1-18H
InChIKeyCJCVMUZJWXRTRN-UHFFFAOYSA-N
MW391.30 g/mol
LogP4.35
Rot. Bonds2

About 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

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 (PubChem CID 139160726) has the molecular formula C25H18BNOS and a molecular weight of 391.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,9-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
PubChem CID139160726
Molecular FormulaC25H18BNOS
Molecular Weight391.30 g/mol
Exact Mass391.12
IUPAC Name9,9-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
SMILESc1ccc([B-]2(c3ccccc3)Oc3ccccc3-c3sc4ccccc4[n+]32)cc1
InChIInChI=1S/C25H18BNOS/c1-3-11-19(12-4-1)26(20-13-5-2-6-14-20)27-22-16-8-10-18-24(22)29-25(27)21-15-7-9-17-23(21)28-26/h1-18H
InChIKeyCJCVMUZJWXRTRN-UHFFFAOYSA-N
XLogP4.35
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 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

2-(2'-Hydroxyphenyl)benzothiazole
CID 18874
2-(2-Methoxyphenyl)benzothiazole
CID 95764
Alpha-(4-(6-methyl-2-benzothiazolyl)phenylimino)-O-cresol
CID 320585
4-(1,3-Benzothiazol-2-yl)-2-(piperidin-1-ylmethyl)phenol
CID 136049441
2-(2-Benzothiazolyl)-6-methylphenol
CID 135609553
2-(2-Benzothiazolyl)-5-methylphenol
CID 143323
2-(1,3-Benzothiazol-2-ylmethyl)phenol
CID 5272163
2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazole
CID 8108894
Bis(2-(2-hydroxyphenyl)benzothiazolate)
CID 21707781
2-[(E)-{[4-(1,3-Benzothiazol-2-YL)phenyl]imino}methyl]phenol
CID 402449
13,13-Difluoro-11-phenyl-12-oxa-8-thia-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene
CID 139040605
2-(Benzo[d]thiazol-2-yl)-4-fluorophenol
CID 135563662

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc([B-]2(c3ccccc3)Oc3ccccc3-c3sc4ccccc4[n+]32)cc1.
What is the InChIKey of 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?
The InChIKey is CJCVMUZJWXRTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BNOS/c1-3-11-19(12-4-1)26(20-13-5-2-6-14-20)27-22-16-8-10-18-24(22)29-25(27)21-15-7-9-17-23(21)28-26/h1-18H.
What are the key properties of 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?
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 has a molecular weight of 391.30 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139160726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).