9-[18-(2,6-diphenylpyrimidin-4-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole

C46H27N3O2 — CID 59147373

About 9-[18-(2,6-diphenylpyrimidin-4-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole

9-[18-(2,6-diphenylpyrimidin-4-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole (PubChem CID 59147373) has the molecular formula C46H27N3O2 and a molecular weight of 653.74 g/mol. Its IUPAC name is 9-[18-(2,6-diphenylpyrimidin-4-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole.

Molecular Properties

• Compound Name: 9-[18-(2,6-diphenylpyrimidin-4-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole
• PubChem CID: 59147373
• Molecular Formula: C46H27N3O2
• Molecular Weight: 653.74 g/mol
• Exact Mass: 653.21
• IUPAC Name: 9-[18-(2,6-diphenylpyrimidin-4-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole
• SMILES: c1ccc(-c2cc(-c3ccc4oc5ccc6oc7ccc(-n8c9ccccc9c9ccccc98)cc7c6c5c4c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C46H27N3O2/c1-3-11-28(12-4-1)36-27-37(48-46(47-36)29-13-5-2-6-14-29)30-19-21-40-34(25-30)44-42(50-40)23-24-43-45(44)35-26-31(20-22-41(35)51-43)49-38-17-9-7-15-32(38)33-16-8-10-18-39(33)49/h1-27H
• InChIKey: XWEBTWQUNQHQMW-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 56.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.74
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[18-(2,6-diphenylpyrimidin-4-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole?

The IUPAC name of 9-[18-(2,6-diphenylpyrimidin-4-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole (CID 59147373) is 9-[18-(2,6-diphenylpyrimidin-4-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole.

What is the SMILES notation for 9-[18-(2,6-diphenylpyrimidin-4-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole?

The canonical SMILES for 9-[18-(2,6-diphenylpyrimidin-4-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole is c1ccc(-c2cc(-c3ccc4oc5ccc6oc7ccc(-n8c9ccccc9c9ccccc98)cc7c6c5c4c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 9-[18-(2,6-diphenylpyrimidin-4-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole?

The InChIKey is XWEBTWQUNQHQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3O2/c1-3-11-28(12-4-1)36-27-37(48-46(47-36)29-13-5-2-6-14-29)30-19-21-40-34(25-30)44-42(50-40)23-24-43-45(44)35-26-31(20-22-41(35)51-43)49-38-17-9-7-15-32(38)33-16-8-10-18-39(33)49/h1-27H.

What are the key properties of 9-[18-(2,6-diphenylpyrimidin-4-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole?

9-[18-(2,6-diphenylpyrimidin-4-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole has a molecular weight of 653.74 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[18-(2,6-diphenylpyrimidin-4-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole is sourced from PubChem (CID 59147373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).