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

C46H28N4O — CID 118516971

IUPAC6,10-bis(9-phenylcarbazol-3-yl)-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cncc5c4oc4c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cncc45)ccc32)cc1
InChIInChI=1S/C46H28N4O/c1-3-11-31(12-4-1)49-41-17-9-7-15-33(41)35-23-29(19-21-43(35)49)37-25-47-27-39-40-28-48-26-38(46(40)51-45(37)39)30-20-22-44-36(24-30)34-16-8-10-18-42(34)50(44)32-13-5-2-6-14-32/h1-28H
InChIKeyWBNXKWFFJUMAFQ-UHFFFAOYSA-N
MW652.76 g/mol
LogP11.90
Rot. Bonds4

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

6,10-bis(9-phenylcarbazol-3-yl)-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 118516971) has the molecular formula C46H28N4O and a molecular weight of 652.76 g/mol. Its IUPAC name is 6,10-bis(9-phenylcarbazol-3-yl)-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name6,10-bis(9-phenylcarbazol-3-yl)-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID118516971
Molecular FormulaC46H28N4O
Molecular Weight652.76 g/mol
Exact Mass652.23
IUPAC Name6,10-bis(9-phenylcarbazol-3-yl)-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cncc5c4oc4c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cncc45)ccc32)cc1
InChIInChI=1S/C46H28N4O/c1-3-11-31(12-4-1)49-41-17-9-7-15-33(41)35-23-29(19-21-43(35)49)37-25-47-27-39-40-28-48-26-38(46(40)51-45(37)39)30-20-22-44-36(24-30)34-16-8-10-18-42(34)50(44)32-13-5-2-6-14-32/h1-28H
InChIKeyWBNXKWFFJUMAFQ-UHFFFAOYSA-N
XLogP11.90
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 6,10-bis(9-phenylcarbazol-3-yl)-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 6,10-bis(9-phenylcarbazol-3-yl)-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 118516971) is 6,10-bis(9-phenylcarbazol-3-yl)-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 6,10-bis(9-phenylcarbazol-3-yl)-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 6,10-bis(9-phenylcarbazol-3-yl)-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is c1ccc(-n2c3ccccc3c3cc(-c4cncc5c4oc4c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cncc45)ccc32)cc1.
What is the InChIKey of 6,10-bis(9-phenylcarbazol-3-yl)-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is WBNXKWFFJUMAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O/c1-3-11-31(12-4-1)49-41-17-9-7-15-33(41)35-23-29(19-21-43(35)49)37-25-47-27-39-40-28-48-26-38(46(40)51-45(37)39)30-20-22-44-36(24-30)34-16-8-10-18-42(34)50(44)32-13-5-2-6-14-32/h1-28H.
What are the key properties of 6,10-bis(9-phenylcarbazol-3-yl)-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
6,10-bis(9-phenylcarbazol-3-yl)-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 652.76 g/mol, XLogP of 11.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-bis(9-phenylcarbazol-3-yl)-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 118516971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).