8,8-dimethyl-5-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19-nonaene

C47H33N3S — CID 168787424

About 8,8-dimethyl-5-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19-nonaene

8,8-dimethyl-5-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19-nonaene (PubChem CID 168787424) has the molecular formula C47H33N3S and a molecular weight of 671.87 g/mol. Its IUPAC name is 8,8-dimethyl-5-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19-nonaene.

Molecular Properties

• Compound Name: 8,8-dimethyl-5-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19-nonaene
• PubChem CID: 168787424
• Molecular Formula: C47H33N3S
• Molecular Weight: 671.87 g/mol
• Exact Mass: 671.24
• IUPAC Name: 8,8-dimethyl-5-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19-nonaene
• SMILES: CC1(C)c2cc(-c3cccc(-c4nc(-c5cccc6ccccc56)c5ccccc5n4)c3)ccc2N2c3c(cccc31)C1c3ccccc3SC12
• InChI: InChI=1S/C47H33N3S/c1-47(2)37-21-11-20-36-42-35-18-6-8-23-41(35)51-46(42)50(44(36)37)40-25-24-30(27-38(40)47)29-14-9-15-31(26-29)45-48-39-22-7-5-17-34(39)43(49-45)33-19-10-13-28-12-3-4-16-32(28)33/h3-27,42,46H,1-2H3
• InChIKey: WFHQMQWSVJVPNT-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 29.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.87
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-5-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19-nonaene?

The IUPAC name of 8,8-dimethyl-5-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19-nonaene (CID 168787424) is 8,8-dimethyl-5-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19-nonaene.

What is the SMILES notation for 8,8-dimethyl-5-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19-nonaene?

The canonical SMILES for 8,8-dimethyl-5-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19-nonaene is CC1(C)c2cc(-c3cccc(-c4nc(-c5cccc6ccccc56)c5ccccc5n4)c3)ccc2N2c3c(cccc31)C1c3ccccc3SC12.

What is the InChIKey of 8,8-dimethyl-5-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19-nonaene?

The InChIKey is WFHQMQWSVJVPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N3S/c1-47(2)37-21-11-20-36-42-35-18-6-8-23-41(35)51-46(42)50(44(36)37)40-25-24-30(27-38(40)47)29-14-9-15-31(26-29)45-48-39-22-7-5-17-34(39)43(49-45)33-19-10-13-28-12-3-4-16-32(28)33/h3-27,42,46H,1-2H3.

What are the key properties of 8,8-dimethyl-5-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19-nonaene?

8,8-dimethyl-5-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19-nonaene has a molecular weight of 671.87 g/mol, XLogP of 12.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8-dimethyl-5-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19-nonaene is sourced from PubChem (CID 168787424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).