8-carbazol-9-yl-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C33H23N2O+ — CID 171458885

About 8-carbazol-9-yl-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

8-carbazol-9-yl-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 171458885) has the molecular formula C33H23N2O+ and a molecular weight of 463.56 g/mol. Its IUPAC name is 8-carbazol-9-yl-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 8-carbazol-9-yl-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• PubChem CID: 171458885
• Molecular Formula: C33H23N2O+
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.18
• IUPAC Name: 8-carbazol-9-yl-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• SMILES: Cc1ccc2cccc3c2c1-c1c(cc2c(-n4c5ccccc5c5ccccc54)cccc2[n+]1C)O3
• InChI: InChI=1S/C33H23N2O/c1-20-17-18-21-9-7-16-29-32(21)31(20)33-30(36-29)19-24-25(34(33)2)14-8-15-28(24)35-26-12-5-3-10-22(26)23-11-4-6-13-27(23)35/h3-19H,1-2H3/q+1
• InChIKey: LXCFDGFTZZUTDN-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 18.04 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-carbazol-9-yl-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The IUPAC name of 8-carbazol-9-yl-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 171458885) is 8-carbazol-9-yl-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

What is the SMILES notation for 8-carbazol-9-yl-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The canonical SMILES for 8-carbazol-9-yl-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is Cc1ccc2cccc3c2c1-c1c(cc2c(-n4c5ccccc5c5ccccc54)cccc2[n+]1C)O3.

What is the InChIKey of 8-carbazol-9-yl-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The InChIKey is LXCFDGFTZZUTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N2O/c1-20-17-18-21-9-7-16-29-32(21)31(20)33-30(36-29)19-24-25(34(33)2)14-8-15-28(24)35-26-12-5-3-10-22(26)23-11-4-6-13-27(23)35/h3-19H,1-2H3/q+1.

What are the key properties of 8-carbazol-9-yl-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

8-carbazol-9-yl-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 463.56 g/mol, XLogP of 8.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-carbazol-9-yl-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 171458885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).