9-phenyl-3-(11-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-6-yl)carbazole

C48H31NO2 — CID 118700467

About 9-phenyl-3-(11-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-6-yl)carbazole

9-phenyl-3-(11-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-6-yl)carbazole (PubChem CID 118700467) has the molecular formula C48H31NO2 and a molecular weight of 653.78 g/mol. Its IUPAC name is 9-phenyl-3-(11-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-6-yl)carbazole.

Molecular Properties

• Compound Name: 9-phenyl-3-(11-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-6-yl)carbazole
• PubChem CID: 118700467
• Molecular Formula: C48H31NO2
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.24
• IUPAC Name: 9-phenyl-3-(11-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-6-yl)carbazole
• SMILES: c1ccc(-c2ccc3c(c2)Oc2c(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cccc2-c2ccccc2Oc2ccccc2-3)cc1
• InChI: InChI=1S/C48H31NO2/c1-3-14-32(15-4-1)33-26-28-40-38-19-8-11-24-45(38)50-46-25-12-9-20-39(46)41-22-13-21-36(48(41)51-47(40)31-33)34-27-29-44-42(30-34)37-18-7-10-23-43(37)49(44)35-16-5-2-6-17-35/h1-31H
• InChIKey: FHTXAQJMZCIZQL-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-3-(11-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-6-yl)carbazole?

The IUPAC name of 9-phenyl-3-(11-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-6-yl)carbazole (CID 118700467) is 9-phenyl-3-(11-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-6-yl)carbazole.

What is the SMILES notation for 9-phenyl-3-(11-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-6-yl)carbazole?

The canonical SMILES for 9-phenyl-3-(11-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-6-yl)carbazole is c1ccc(-c2ccc3c(c2)Oc2c(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cccc2-c2ccccc2Oc2ccccc2-3)cc1.

What is the InChIKey of 9-phenyl-3-(11-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-6-yl)carbazole?

The InChIKey is FHTXAQJMZCIZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NO2/c1-3-14-32(15-4-1)33-26-28-40-38-19-8-11-24-45(38)50-46-25-12-9-20-39(46)41-22-13-21-36(48(41)51-47(40)31-33)34-27-29-44-42(30-34)37-18-7-10-23-43(37)49(44)35-16-5-2-6-17-35/h1-31H.

What are the key properties of 9-phenyl-3-(11-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-6-yl)carbazole?

9-phenyl-3-(11-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-6-yl)carbazole has a molecular weight of 653.78 g/mol, XLogP of 13.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-3-(11-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-6-yl)carbazole is sourced from PubChem (CID 118700467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).