18-phenyl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-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(20),16,18,21-undecaene

C50H29N3OS — CID 155335507

About 18-phenyl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-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(20),16,18,21-undecaene

18-phenyl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-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(20),16,18,21-undecaene (PubChem CID 155335507) has the molecular formula C50H29N3OS and a molecular weight of 719.87 g/mol. Its IUPAC name is 18-phenyl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-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(20),16,18,21-undecaene.

Molecular Properties

• Compound Name: 18-phenyl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-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(20),16,18,21-undecaene
• PubChem CID: 155335507
• Molecular Formula: C50H29N3OS
• Molecular Weight: 719.87 g/mol
• Exact Mass: 719.20
• IUPAC Name: 18-phenyl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-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(20),16,18,21-undecaene
• SMILES: c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6oc7ccc8cc(-c9ccccc9)ccc8c7c6ccc54)nc4c3sc3ccccc34)cc2)cc1
• InChI: InChI=1S/C50H29N3OS/c1-3-11-30(12-4-1)32-19-21-33(22-20-32)46-49-47(38-16-8-10-18-43(38)55-49)52-50(51-46)53-40-17-9-7-15-37(40)45-41(53)27-26-39-44-36-25-23-34(31-13-5-2-6-14-31)29-35(36)24-28-42(44)54-48(39)45/h1-29H
• InChIKey: CYPXOYJUNQLOOK-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.87
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 18-phenyl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-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(20),16,18,21-undecaene?

The IUPAC name of 18-phenyl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-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(20),16,18,21-undecaene (CID 155335507) is 18-phenyl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-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(20),16,18,21-undecaene.

What is the SMILES notation for 18-phenyl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-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(20),16,18,21-undecaene?

The canonical SMILES for 18-phenyl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-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(20),16,18,21-undecaene is c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6oc7ccc8cc(-c9ccccc9)ccc8c7c6ccc54)nc4c3sc3ccccc34)cc2)cc1.

What is the InChIKey of 18-phenyl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-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(20),16,18,21-undecaene?

The InChIKey is CYPXOYJUNQLOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3OS/c1-3-11-30(12-4-1)32-19-21-33(22-20-32)46-49-47(38-16-8-10-18-43(38)55-49)52-50(51-46)53-40-17-9-7-15-37(40)45-41(53)27-26-39-44-36-25-23-34(31-13-5-2-6-14-31)29-35(36)24-28-42(44)54-48(39)45/h1-29H.

What are the key properties of 18-phenyl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-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(20),16,18,21-undecaene?

18-phenyl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-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(20),16,18,21-undecaene has a molecular weight of 719.87 g/mol, XLogP of 14.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-phenyl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-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(20),16,18,21-undecaene is sourced from PubChem (CID 155335507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).