21-phenyl-17-[4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene

C54H32N4OS — CID 176627382

About 21-phenyl-17-[4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene

21-phenyl-17-[4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene (PubChem CID 176627382) has the molecular formula C54H32N4OS and a molecular weight of 784.94 g/mol. Its IUPAC name is 21-phenyl-17-[4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene.

Molecular Properties

• Compound Name: 21-phenyl-17-[4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
• PubChem CID: 176627382
• Molecular Formula: C54H32N4OS
• Molecular Weight: 784.94 g/mol
• Exact Mass: 784.23
• IUPAC Name: 21-phenyl-17-[4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccc6c(c5)c5c7cccc8c7n(c5n6-c5ccccc5)-c5ccccc5O8)cc4)nc4c3sc3ccccc34)c2)cc1
• InChI: InChI=1S/C54H32N4OS/c1-3-13-33(14-4-1)36-15-11-16-38(31-36)49-52-50(40-19-7-10-24-47(40)60-52)56-53(55-49)35-27-25-34(26-28-35)37-29-30-43-42(32-37)48-41-20-12-23-46-51(41)58(44-21-8-9-22-45(44)59-46)54(48)57(43)39-17-5-2-6-18-39/h1-32H
• InChIKey: MDZVYUQXWBILLQ-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 44.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.94
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 21-phenyl-17-[4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene?

The IUPAC name of 21-phenyl-17-[4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene (CID 176627382) is 21-phenyl-17-[4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene.

What is the SMILES notation for 21-phenyl-17-[4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene?

The canonical SMILES for 21-phenyl-17-[4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene is c1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccc6c(c5)c5c7cccc8c7n(c5n6-c5ccccc5)-c5ccccc5O8)cc4)nc4c3sc3ccccc34)c2)cc1.

What is the InChIKey of 21-phenyl-17-[4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene?

The InChIKey is MDZVYUQXWBILLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4OS/c1-3-13-33(14-4-1)36-15-11-16-38(31-36)49-52-50(40-19-7-10-24-47(40)60-52)56-53(55-49)35-27-25-34(26-28-35)37-29-30-43-42(32-37)48-41-20-12-23-46-51(41)58(44-21-8-9-22-45(44)59-46)54(48)57(43)39-17-5-2-6-18-39/h1-32H.

What are the key properties of 21-phenyl-17-[4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene?

21-phenyl-17-[4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene has a molecular weight of 784.94 g/mol, XLogP of 14.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21-phenyl-17-[4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene is sourced from PubChem (CID 176627382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).