5-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C36H20F2N2O — CID 164795334

About 5-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

5-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 164795334) has the molecular formula C36H20F2N2O and a molecular weight of 534.57 g/mol. Its IUPAC name is 5-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 5-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• PubChem CID: 164795334
• Molecular Formula: C36H20F2N2O
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.15
• IUPAC Name: 5-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• SMILES: Fc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2O4)cc1
• InChI: InChI=1S/C36H20F2N2O/c37-23-11-16-30-28(19-23)29-20-24(38)12-17-31(29)39(30)25-13-8-21(9-14-25)22-10-15-32-27(18-22)26-4-3-7-35-36(26)40(32)33-5-1-2-6-34(33)41-35/h1-20H
• InChIKey: KHKDKNVSGKVMFU-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 19.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 5-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 164795334) is 5-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 5-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 5-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is Fc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2O4)cc1.

What is the InChIKey of 5-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The InChIKey is KHKDKNVSGKVMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20F2N2O/c37-23-11-16-30-28(19-23)29-20-24(38)12-17-31(29)39(30)25-13-8-21(9-14-25)22-10-15-32-27(18-22)26-4-3-7-35-36(26)40(32)33-5-1-2-6-34(33)41-35/h1-20H.

What are the key properties of 5-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

5-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 534.57 g/mol, XLogP of 9.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 164795334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).