5,11-bis(9-phenylcarbazol-3-yl)-8-oxa-3,4,6,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C44H26N6O — CID 118517013

IUPAC5,11-bis(9-phenylcarbazol-3-yl)-8-oxa-3,4,6,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cnc5c(c4)oc4nc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)nnc45)ccc32)cc1
InChIInChI=1S/C44H26N6O/c1-3-11-30(12-4-1)49-36-17-9-7-15-32(36)34-23-27(19-21-38(34)49)29-25-40-41(45-26-29)42-44(51-40)46-43(48-47-42)28-20-22-39-35(24-28)33-16-8-10-18-37(33)50(39)31-13-5-2-6-14-31/h1-26H
InChIKeyVLAXDEIEPXDAQO-UHFFFAOYSA-N
MW654.73 g/mol
LogP10.69
Rot. Bonds4

About 5,11-bis(9-phenylcarbazol-3-yl)-8-oxa-3,4,6,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

5,11-bis(9-phenylcarbazol-3-yl)-8-oxa-3,4,6,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 118517013) has the molecular formula C44H26N6O and a molecular weight of 654.73 g/mol. Its IUPAC name is 5,11-bis(9-phenylcarbazol-3-yl)-8-oxa-3,4,6,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name5,11-bis(9-phenylcarbazol-3-yl)-8-oxa-3,4,6,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID118517013
Molecular FormulaC44H26N6O
Molecular Weight654.73 g/mol
Exact Mass654.22
IUPAC Name5,11-bis(9-phenylcarbazol-3-yl)-8-oxa-3,4,6,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cnc5c(c4)oc4nc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)nnc45)ccc32)cc1
InChIInChI=1S/C44H26N6O/c1-3-11-30(12-4-1)49-36-17-9-7-15-32(36)34-23-27(19-21-38(34)49)29-25-40-41(45-26-29)42-44(51-40)46-43(48-47-42)28-20-22-39-35(24-28)33-16-8-10-18-37(33)50(39)31-13-5-2-6-14-31/h1-26H
InChIKeyVLAXDEIEPXDAQO-UHFFFAOYSA-N
XLogP10.69
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.73
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5,11-bis(9-phenylcarbazol-3-yl)-8-oxa-3,4,6,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-bis(9-phenylcarbazol-3-yl)-8-oxa-3,4,6,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 5,11-bis(9-phenylcarbazol-3-yl)-8-oxa-3,4,6,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 118517013) is 5,11-bis(9-phenylcarbazol-3-yl)-8-oxa-3,4,6,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 5,11-bis(9-phenylcarbazol-3-yl)-8-oxa-3,4,6,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 5,11-bis(9-phenylcarbazol-3-yl)-8-oxa-3,4,6,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1ccc(-n2c3ccccc3c3cc(-c4cnc5c(c4)oc4nc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)nnc45)ccc32)cc1.
What is the InChIKey of 5,11-bis(9-phenylcarbazol-3-yl)-8-oxa-3,4,6,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is VLAXDEIEPXDAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N6O/c1-3-11-30(12-4-1)49-36-17-9-7-15-32(36)34-23-27(19-21-38(34)49)29-25-40-41(45-26-29)42-44(51-40)46-43(48-47-42)28-20-22-39-35(24-28)33-16-8-10-18-37(33)50(39)31-13-5-2-6-14-31/h1-26H.
What are the key properties of 5,11-bis(9-phenylcarbazol-3-yl)-8-oxa-3,4,6,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
5,11-bis(9-phenylcarbazol-3-yl)-8-oxa-3,4,6,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 654.73 g/mol, XLogP of 10.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis(9-phenylcarbazol-3-yl)-8-oxa-3,4,6,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 118517013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).