4-[4-(2,9-diphenylcarbazol-1-yl)carbazol-9-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C46H28N4O — CID 90321496

IUPAC4-[4-(2,9-diphenylcarbazol-1-yl)carbazol-9-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2-c2cccc3c2c2ccccc2n3-c2ccc3oc4cccnc4c3n2)cc1
InChIInChI=1S/C46H28N4O/c1-3-13-29(14-4-1)31-24-25-33-32-17-7-9-20-36(32)49(30-15-5-2-6-16-30)46(33)43(31)35-19-11-22-38-42(35)34-18-8-10-21-37(34)50(38)41-27-26-40-45(48-41)44-39(51-40)23-12-28-47-44/h1-28H
InChIKeyNRIYYHAIDBECDE-UHFFFAOYSA-N
MW652.76 g/mol
LogP11.90
Rot. Bonds4

About 4-[4-(2,9-diphenylcarbazol-1-yl)carbazol-9-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4-[4-(2,9-diphenylcarbazol-1-yl)carbazol-9-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 90321496) has the molecular formula C46H28N4O and a molecular weight of 652.76 g/mol. Its IUPAC name is 4-[4-(2,9-diphenylcarbazol-1-yl)carbazol-9-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-[4-(2,9-diphenylcarbazol-1-yl)carbazol-9-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID90321496
Molecular FormulaC46H28N4O
Molecular Weight652.76 g/mol
Exact Mass652.23
IUPAC Name4-[4-(2,9-diphenylcarbazol-1-yl)carbazol-9-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2-c2cccc3c2c2ccccc2n3-c2ccc3oc4cccnc4c3n2)cc1
InChIInChI=1S/C46H28N4O/c1-3-13-29(14-4-1)31-24-25-33-32-17-7-9-20-36(32)49(30-15-5-2-6-16-30)46(33)43(31)35-19-11-22-38-42(35)34-18-8-10-21-37(34)50(38)41-27-26-40-45(48-41)44-39(51-40)23-12-28-47-44/h1-28H
InChIKeyNRIYYHAIDBECDE-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 4-[4-(2,9-diphenylcarbazol-1-yl)carbazol-9-yl]-8-oxa-3,13-diazatricyclo[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 4-[4-(2,9-diphenylcarbazol-1-yl)carbazol-9-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-[4-(2,9-diphenylcarbazol-1-yl)carbazol-9-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 90321496) is 4-[4-(2,9-diphenylcarbazol-1-yl)carbazol-9-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-[4-(2,9-diphenylcarbazol-1-yl)carbazol-9-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-[4-(2,9-diphenylcarbazol-1-yl)carbazol-9-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1ccc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2-c2cccc3c2c2ccccc2n3-c2ccc3oc4cccnc4c3n2)cc1.
What is the InChIKey of 4-[4-(2,9-diphenylcarbazol-1-yl)carbazol-9-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is NRIYYHAIDBECDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O/c1-3-13-29(14-4-1)31-24-25-33-32-17-7-9-20-36(32)49(30-15-5-2-6-16-30)46(33)43(31)35-19-11-22-38-42(35)34-18-8-10-21-37(34)50(38)41-27-26-40-45(48-41)44-39(51-40)23-12-28-47-44/h1-28H.
What are the key properties of 4-[4-(2,9-diphenylcarbazol-1-yl)carbazol-9-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4-[4-(2,9-diphenylcarbazol-1-yl)carbazol-9-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-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 4-[4-(2,9-diphenylcarbazol-1-yl)carbazol-9-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 90321496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).