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

C45H27N5O — CID 118517021

IUPAC4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)oc4nnc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc45)cc32)cc1
InChIInChI=1S/C45H27N5O/c1-3-11-30(12-4-1)49-40-17-9-7-15-32(40)34-21-19-28(23-42(34)49)38-25-36-37-26-39(47-48-45(37)51-44(36)27-46-38)29-20-22-35-33-16-8-10-18-41(33)50(43(35)24-29)31-13-5-2-6-14-31/h1-27H
InChIKeyZUUIRKBHSHYPFV-UHFFFAOYSA-N
MW653.75 g/mol
LogP11.30
Rot. Bonds4

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

4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 118517021) 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-5,6,11-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-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID118517021
Molecular FormulaC45H27N5O
Molecular Weight653.75 g/mol
Exact Mass653.22
IUPAC Name4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)oc4nnc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc45)cc32)cc1
InChIInChI=1S/C45H27N5O/c1-3-11-30(12-4-1)49-40-17-9-7-15-32(40)34-21-19-28(23-42(34)49)38-25-36-37-26-39(47-48-45(37)51-44(36)27-46-38)29-20-22-35-33-16-8-10-18-41(33)50(43(35)24-29)31-13-5-2-6-14-31/h1-27H
InChIKeyZUUIRKBHSHYPFV-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-5,6,11-triazatricyclo[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 4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-5,6,11-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-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 118517021) is 4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-5,6,11-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-5,6,11-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-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is c1ccc(-n2c3ccccc3c3ccc(-c4cc5c(cn4)oc4nnc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc45)cc32)cc1.
What is the InChIKey of 4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is ZUUIRKBHSHYPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5O/c1-3-11-30(12-4-1)49-40-17-9-7-15-32(40)34-21-19-28(23-42(34)49)38-25-36-37-26-39(47-48-45(37)51-44(36)27-46-38)29-20-22-35-33-16-8-10-18-41(33)50(43(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-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
4,12-bis(9-phenylcarbazol-2-yl)-8-oxa-5,6,11-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-5,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 118517021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).