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

C44H26N6O — CID 118517010

IUPAC4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cc5c(cn4)oc4nnc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)nc45)ccc32)cc1
InChIInChI=1S/C44H26N6O/c1-3-11-29(12-4-1)49-37-17-9-7-15-31(37)33-23-27(19-21-39(33)49)36-25-35-41(26-45-36)51-44-42(35)46-43(47-48-44)28-20-22-40-34(24-28)32-16-8-10-18-38(32)50(40)30-13-5-2-6-14-30/h1-26H
InChIKeyYOMQWHKKYMYWPJ-UHFFFAOYSA-N
MW654.73 g/mol
LogP10.69
Rot. Bonds4

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

4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 118517010) has the molecular formula C44H26N6O and a molecular weight of 654.73 g/mol. Its IUPAC name is 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID118517010
Molecular FormulaC44H26N6O
Molecular Weight654.73 g/mol
Exact Mass654.22
IUPAC Name4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cc5c(cn4)oc4nnc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)nc45)ccc32)cc1
InChIInChI=1S/C44H26N6O/c1-3-11-29(12-4-1)49-37-17-9-7-15-31(37)33-23-27(19-21-39(33)49)36-25-35-41(26-45-36)51-44-42(35)46-43(47-48-44)28-20-22-40-34(24-28)32-16-8-10-18-38(32)50(40)30-13-5-2-6-14-30/h1-26H
InChIKeyYOMQWHKKYMYWPJ-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 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 118517010) is 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is c1ccc(-n2c3ccccc3c3cc(-c4cc5c(cn4)oc4nnc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)nc45)ccc32)cc1.
What is the InChIKey of 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is YOMQWHKKYMYWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N6O/c1-3-11-29(12-4-1)49-37-17-9-7-15-31(37)33-23-27(19-21-39(33)49)36-25-35-41(26-45-36)51-44-42(35)46-43(47-48-44)28-20-22-40-34(24-28)32-16-8-10-18-38(32)50(40)30-13-5-2-6-14-30/h1-26H.
What are the key properties of 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-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 4,12-bis(9-phenylcarbazol-3-yl)-8-oxa-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 118517010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).