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

C45H27N5O — CID 118516994

IUPAC4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)oc4cnc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)nc45)cc32)cc1
InChIInChI=1S/C45H27N5O/c1-3-11-30(12-4-1)49-38-17-9-7-15-32(38)34-21-19-28(23-40(34)49)37-25-36-42(26-46-37)51-43-27-47-45(48-44(36)43)29-20-22-35-33-16-8-10-18-39(33)50(41(35)24-29)31-13-5-2-6-14-31/h1-27H
InChIKeyGXEXABLGXGEWOG-UHFFFAOYSA-N
MW653.75 g/mol
LogP11.30
Rot. Bonds4

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

4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 118516994) has the molecular formula C45H27N5O and a molecular weight of 653.75 g/mol. Its IUPAC name is 4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID118516994
Molecular FormulaC45H27N5O
Molecular Weight653.75 g/mol
Exact Mass653.22
IUPAC Name4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)oc4cnc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)nc45)cc32)cc1
InChIInChI=1S/C45H27N5O/c1-3-11-30(12-4-1)49-38-17-9-7-15-32(38)34-21-19-28(23-40(34)49)37-25-36-42(26-46-37)51-43-27-47-45(48-44(36)43)29-20-22-35-33-16-8-10-18-39(33)50(41(35)24-29)31-13-5-2-6-14-31/h1-27H
InChIKeyGXEXABLGXGEWOG-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 4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Related Compounds

4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 118517130
4-(9-phenylcarbazol-2-yl)-12-(9-phenylpyrimido[4,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 118517101
2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-3-yl]-9-phenylcarbazole
CID 166009472
4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-(3-phenylphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 162774812
2-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 146367342
2-(4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 170534501
2-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-phenylcarbazole
CID 139342798
8-carbazol-9-yl-2-[2-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 177271531
2-[8-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole
CID 139342775
4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592740
4,12-bis(9-phenylcarbazol-3-yl)-8-selena-3,5,6,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 140826207
4-carbazol-9-yl-5-phenyl-2-(9-phenylcarbazol-2-yl)pyrimido[5,4-b]indole
CID 118232421

Frequently Asked Questions

What is the IUPAC name of 4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 118516994) is 4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is c1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)oc4cnc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)nc45)cc32)cc1.
What is the InChIKey of 4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is GXEXABLGXGEWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5O/c1-3-11-30(12-4-1)49-38-17-9-7-15-32(38)34-21-19-28(23-40(34)49)37-25-36-42(26-46-37)51-43-27-47-45(48-44(36)43)29-20-22-35-33-16-8-10-18-39(33)50(41(35)24-29)31-13-5-2-6-14-31/h1-27H.
What are the key properties of 4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-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 4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 118516994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).