21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene

C37H25N3S — CID 118602265

About 21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene

21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene (PubChem CID 118602265) has the molecular formula C37H25N3S and a molecular weight of 543.70 g/mol. Its IUPAC name is 21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene.

Molecular Properties

• Compound Name: 21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
• PubChem CID: 118602265
• Molecular Formula: C37H25N3S
• Molecular Weight: 543.70 g/mol
• Exact Mass: 543.18
• IUPAC Name: 21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
• SMILES: CC1(C)c2ccccc2-c2c1sc1c2ccc2c3ccccc3n(-c3nc(-c4ccccc4)c4ccccc4n3)c21
• InChI: InChI=1S/C37H25N3S/c1-37(2)28-17-9-6-15-25(28)31-27-21-20-24-23-14-8-11-19-30(23)40(33(24)34(27)41-35(31)37)36-38-29-18-10-7-16-26(29)32(39-36)22-12-4-3-5-13-22/h3-21H,1-2H3
• InChIKey: JIHJNCLSBWGNKQ-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.70
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?

The IUPAC name of 21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene (CID 118602265) is 21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene.

What is the SMILES notation for 21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?

The canonical SMILES for 21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene is CC1(C)c2ccccc2-c2c1sc1c2ccc2c3ccccc3n(-c3nc(-c4ccccc4)c4ccccc4n3)c21.

What is the InChIKey of 21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?

The InChIKey is JIHJNCLSBWGNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N3S/c1-37(2)28-17-9-6-15-25(28)31-27-21-20-24-23-14-8-11-19-30(23)40(33(24)34(27)41-35(31)37)36-38-29-18-10-7-16-26(29)32(39-36)22-12-4-3-5-13-22/h3-21H,1-2H3.

What are the key properties of 21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?

21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene has a molecular weight of 543.70 g/mol, XLogP of 9.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene is sourced from PubChem (CID 118602265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).