5-[3,5-bis(pyrido[4,3-b]indol-5-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene

C49H28N6O — CID 140939561

About 5-[3,5-bis(pyrido[4,3-b]indol-5-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene

5-[3,5-bis(pyrido[4,3-b]indol-5-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene (PubChem CID 140939561) has the molecular formula C49H28N6O and a molecular weight of 716.80 g/mol. Its IUPAC name is 5-[3,5-bis(pyrido[4,3-b]indol-5-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 5-[3,5-bis(pyrido[4,3-b]indol-5-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
• PubChem CID: 140939561
• Molecular Formula: C49H28N6O
• Molecular Weight: 716.80 g/mol
• Exact Mass: 716.23
• IUPAC Name: 5-[3,5-bis(pyrido[4,3-b]indol-5-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
• SMILES: c1ccc2c(c1)nc1c3ccccc3c3oc4ccc(-c5cc(-n6c7ccccc7c7cnccc76)cc(-n6c7ccccc7c7cnccc76)c5)cc4c3n21
• InChI: InChI=1S/C49H28N6O/c1-2-12-36-35(11-1)48-47(55-45-16-8-5-13-40(45)52-49(36)55)37-25-29(17-18-46(37)56-48)30-23-31(53-41-14-6-3-9-33(41)38-27-50-21-19-43(38)53)26-32(24-30)54-42-15-7-4-10-34(42)39-28-51-22-20-44(39)54/h1-28H
• InChIKey: YXCRZTYTHVBHKD-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 66.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.80
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(pyrido[4,3-b]indol-5-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?

The IUPAC name of 5-[3,5-bis(pyrido[4,3-b]indol-5-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene (CID 140939561) is 5-[3,5-bis(pyrido[4,3-b]indol-5-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene.

What is the SMILES notation for 5-[3,5-bis(pyrido[4,3-b]indol-5-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?

The canonical SMILES for 5-[3,5-bis(pyrido[4,3-b]indol-5-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene is c1ccc2c(c1)nc1c3ccccc3c3oc4ccc(-c5cc(-n6c7ccccc7c7cnccc76)cc(-n6c7ccccc7c7cnccc76)c5)cc4c3n21.

What is the InChIKey of 5-[3,5-bis(pyrido[4,3-b]indol-5-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?

The InChIKey is YXCRZTYTHVBHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N6O/c1-2-12-36-35(11-1)48-47(55-45-16-8-5-13-40(45)52-49(36)55)37-25-29(17-18-46(37)56-48)30-23-31(53-41-14-6-3-9-33(41)38-27-50-21-19-43(38)53)26-32(24-30)54-42-15-7-4-10-34(42)39-28-51-22-20-44(39)54/h1-28H.

What are the key properties of 5-[3,5-bis(pyrido[4,3-b]indol-5-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?

5-[3,5-bis(pyrido[4,3-b]indol-5-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene has a molecular weight of 716.80 g/mol, XLogP of 12.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,5-bis(pyrido[4,3-b]indol-5-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene is sourced from PubChem (CID 140939561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).