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

C45H27N5O — CID 118517030

IUPAC3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cncc5oc6nncc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c6c45)ccc32)cc1
InChIInChI=1S/C45H27N5O/c1-3-11-30(12-4-1)49-38-17-9-7-15-32(38)34-23-28(19-21-40(34)49)36-25-46-27-42-43(36)44-37(26-47-48-45(44)51-42)29-20-22-41-35(24-29)33-16-8-10-18-39(33)50(41)31-13-5-2-6-14-31/h1-27H
InChIKeyZYXYAIDNMNDGEU-UHFFFAOYSA-N
MW653.75 g/mol
LogP11.30
Rot. Bonds4

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

3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 118517030) has the molecular formula C45H27N5O and a molecular weight of 653.75 g/mol. Its IUPAC name is 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID118517030
Molecular FormulaC45H27N5O
Molecular Weight653.75 g/mol
Exact Mass653.22
IUPAC Name3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cncc5oc6nncc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c6c45)ccc32)cc1
InChIInChI=1S/C45H27N5O/c1-3-11-30(12-4-1)49-38-17-9-7-15-32(38)34-23-28(19-21-40(34)49)36-25-46-27-42-43(36)44-37(26-47-48-45(44)51-42)29-20-22-41-35(24-29)33-16-8-10-18-39(33)50(41)31-13-5-2-6-14-31/h1-27H
InChIKeyZYXYAIDNMNDGEU-UHFFFAOYSA-N
XLogP11.30
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[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 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 118517030) is 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1ccc(-n2c3ccccc3c3cc(-c4cncc5oc6nncc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c6c45)ccc32)cc1.
What is the InChIKey of 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is ZYXYAIDNMNDGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5O/c1-3-11-30(12-4-1)49-38-17-9-7-15-32(38)34-23-28(19-21-40(34)49)36-25-46-27-42-43(36)44-37(26-47-48-45(44)51-42)29-20-22-41-35(24-29)33-16-8-10-18-39(33)50(41)31-13-5-2-6-14-31/h1-27H.
What are the key properties of 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 653.75 g/mol, XLogP of 11.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-bis(9-phenylcarbazol-3-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 118517030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).