9-(4-dibenzothiophen-3-ylquinazolin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene

C48H27N3OS — CID 155335715

About 9-(4-dibenzothiophen-3-ylquinazolin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene

9-(4-dibenzothiophen-3-ylquinazolin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene (PubChem CID 155335715) has the molecular formula C48H27N3OS and a molecular weight of 693.83 g/mol. Its IUPAC name is 9-(4-dibenzothiophen-3-ylquinazolin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 9-(4-dibenzothiophen-3-ylquinazolin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
• PubChem CID: 155335715
• Molecular Formula: C48H27N3OS
• Molecular Weight: 693.83 g/mol
• Exact Mass: 693.19
• IUPAC Name: 9-(4-dibenzothiophen-3-ylquinazolin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
• SMILES: c1ccc(-c2cc3oc4c(ccc5c4c4ccccc4n5-c4nc(-c5ccc6c(c5)sc5ccccc56)c5ccccc5n4)c3c3ccccc23)cc1
• InChI: InChI=1S/C48H27N3OS/c1-2-12-28(13-3-1)37-27-41-44(33-16-5-4-14-30(33)37)36-24-25-40-45(47(36)52-41)35-18-7-10-20-39(35)51(40)48-49-38-19-9-6-17-34(38)46(50-48)29-22-23-32-31-15-8-11-21-42(31)53-43(32)26-29/h1-27H
• InChIKey: XOTGGUCWVJCVGQ-UHFFFAOYSA-N
• XLogP: 13.48
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.83
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4-dibenzothiophen-3-ylquinazolin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?

The IUPAC name of 9-(4-dibenzothiophen-3-ylquinazolin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene (CID 155335715) is 9-(4-dibenzothiophen-3-ylquinazolin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene.

What is the SMILES notation for 9-(4-dibenzothiophen-3-ylquinazolin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?

The canonical SMILES for 9-(4-dibenzothiophen-3-ylquinazolin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene is c1ccc(-c2cc3oc4c(ccc5c4c4ccccc4n5-c4nc(-c5ccc6c(c5)sc5ccccc56)c5ccccc5n4)c3c3ccccc23)cc1.

What is the InChIKey of 9-(4-dibenzothiophen-3-ylquinazolin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?

The InChIKey is XOTGGUCWVJCVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3OS/c1-2-12-28(13-3-1)37-27-41-44(33-16-5-4-14-30(33)37)36-24-25-40-45(47(36)52-41)35-18-7-10-20-39(35)51(40)48-49-38-19-9-6-17-34(38)46(50-48)29-22-23-32-31-15-8-11-21-42(31)53-43(32)26-29/h1-27H.

What are the key properties of 9-(4-dibenzothiophen-3-ylquinazolin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?

9-(4-dibenzothiophen-3-ylquinazolin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene has a molecular weight of 693.83 g/mol, XLogP of 13.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-dibenzothiophen-3-ylquinazolin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 155335715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).