21-phenyl-4-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene

C52H32N4S — CID 176627417

About 21-phenyl-4-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene

21-phenyl-4-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 176627417) has the molecular formula C52H32N4S and a molecular weight of 744.92 g/mol. Its IUPAC name is 21-phenyl-4-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene.

Molecular Properties

• Compound Name: 21-phenyl-4-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
• PubChem CID: 176627417
• Molecular Formula: C52H32N4S
• Molecular Weight: 744.92 g/mol
• Exact Mass: 744.23
• IUPAC Name: 21-phenyl-4-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccc6c(c5)-n5c7c(cccc7c7c8ccccc8n(-c8ccccc8)c75)S6)c4)nc4ccccc34)c2)cc1
• InChI: InChI=1S/C52H32N4S/c1-3-14-33(15-4-1)34-16-11-18-37(30-34)49-40-22-7-9-25-43(40)53-51(54-49)38-19-12-17-35(31-38)36-28-29-46-45(32-36)56-50-42(24-13-27-47(50)57-46)48-41-23-8-10-26-44(41)55(52(48)56)39-20-5-2-6-21-39/h1-32H
• InChIKey: CJAPLGPURVDMAC-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.92
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 21-phenyl-4-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?

The IUPAC name of 21-phenyl-4-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene (CID 176627417) is 21-phenyl-4-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene.

What is the SMILES notation for 21-phenyl-4-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?

The canonical SMILES for 21-phenyl-4-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene is c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccc6c(c5)-n5c7c(cccc7c7c8ccccc8n(-c8ccccc8)c75)S6)c4)nc4ccccc34)c2)cc1.

What is the InChIKey of 21-phenyl-4-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?

The InChIKey is CJAPLGPURVDMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4S/c1-3-14-33(15-4-1)34-16-11-18-37(30-34)49-40-22-7-9-25-43(40)53-51(54-49)38-19-12-17-35(31-38)36-28-29-46-45(32-36)56-50-42(24-13-27-47(50)57-46)48-41-23-8-10-26-44(41)55(52(48)56)39-20-5-2-6-21-39/h1-32H.

What are the key properties of 21-phenyl-4-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?

21-phenyl-4-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene has a molecular weight of 744.92 g/mol, XLogP of 13.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-phenyl-4-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 176627417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).