8-phenyl-8-(9-phenylcarbazol-3-yl)-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene

C35H25BN2O — CID 140870693

IUPAC8-phenyl-8-(9-phenylcarbazol-3-yl)-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene
SMILESc1ccc(-n2c3ccccc3c3cc([B-]4(c5ccccc5)Oc5ccccc5-c5cccc[n+]54)ccc32)cc1
InChIInChI=1S/C35H25BN2O/c1-3-13-26(14-4-1)36(37-24-12-11-19-32(37)30-18-8-10-21-35(30)39-36)27-22-23-34-31(25-27)29-17-7-9-20-33(29)38(34)28-15-5-2-6-16-28/h1-25H
InChIKeyVRSJDWCHLRWDET-UHFFFAOYSA-N
MW500.41 g/mol
LogP6.24
Rot. Bonds3

About 8-phenyl-8-(9-phenylcarbazol-3-yl)-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene

8-phenyl-8-(9-phenylcarbazol-3-yl)-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene (PubChem CID 140870693) has the molecular formula C35H25BN2O and a molecular weight of 500.41 g/mol. Its IUPAC name is 8-phenyl-8-(9-phenylcarbazol-3-yl)-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name8-phenyl-8-(9-phenylcarbazol-3-yl)-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene
PubChem CID140870693
Molecular FormulaC35H25BN2O
Molecular Weight500.41 g/mol
Exact Mass500.21
IUPAC Name8-phenyl-8-(9-phenylcarbazol-3-yl)-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene
SMILESc1ccc(-n2c3ccccc3c3cc([B-]4(c5ccccc5)Oc5ccccc5-c5cccc[n+]54)ccc32)cc1
InChIInChI=1S/C35H25BN2O/c1-3-13-26(14-4-1)36(37-24-12-11-19-32(37)30-18-8-10-21-35(30)39-36)27-22-23-34-31(25-27)29-17-7-9-20-33(29)38(34)28-15-5-2-6-16-28/h1-25H
InChIKeyVRSJDWCHLRWDET-UHFFFAOYSA-N
XLogP6.24
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 8-phenyl-8-(9-phenylcarbazol-3-yl)-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene?
The IUPAC name of 8-phenyl-8-(9-phenylcarbazol-3-yl)-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene (CID 140870693) is 8-phenyl-8-(9-phenylcarbazol-3-yl)-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene.
What is the SMILES notation for 8-phenyl-8-(9-phenylcarbazol-3-yl)-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene?
The canonical SMILES for 8-phenyl-8-(9-phenylcarbazol-3-yl)-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene is c1ccc(-n2c3ccccc3c3cc([B-]4(c5ccccc5)Oc5ccccc5-c5cccc[n+]54)ccc32)cc1.
What is the InChIKey of 8-phenyl-8-(9-phenylcarbazol-3-yl)-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene?
The InChIKey is VRSJDWCHLRWDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25BN2O/c1-3-13-26(14-4-1)36(37-24-12-11-19-32(37)30-18-8-10-21-35(30)39-36)27-22-23-34-31(25-27)29-17-7-9-20-33(29)38(34)28-15-5-2-6-16-28/h1-25H.
What are the key properties of 8-phenyl-8-(9-phenylcarbazol-3-yl)-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene?
8-phenyl-8-(9-phenylcarbazol-3-yl)-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene has a molecular weight of 500.41 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-8-(9-phenylcarbazol-3-yl)-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene is sourced from PubChem (CID 140870693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).