21,21-diphenyl-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

C47H29N3S — CID 118602276

About 21,21-diphenyl-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-diphenyl-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 118602276) has the molecular formula C47H29N3S and a molecular weight of 667.84 g/mol. Its IUPAC name is 21,21-diphenyl-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-diphenyl-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: 118602276
• Molecular Formula: C47H29N3S
• Molecular Weight: 667.84 g/mol
• Exact Mass: 667.21
• IUPAC Name: 21,21-diphenyl-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: c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6c(sc5c43)C(c3ccccc3)(c3ccccc3)c3ccccc3-6)nc3ccccc23)cc1
• InChI: InChI=1S/C47H29N3S/c1-4-16-30(17-5-1)42-36-24-11-14-26-39(36)48-46(49-42)50-40-27-15-12-22-33(40)34-28-29-37-41-35-23-10-13-25-38(35)47(31-18-6-2-7-19-31,32-20-8-3-9-21-32)45(41)51-44(37)43(34)50/h1-29H
• InChIKey: WCIACVNPEZORPL-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.84
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 21,21-diphenyl-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-diphenyl-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 118602276) is 21,21-diphenyl-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-diphenyl-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-diphenyl-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 c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6c(sc5c43)C(c3ccccc3)(c3ccccc3)c3ccccc3-6)nc3ccccc23)cc1.

What is the InChIKey of 21,21-diphenyl-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 WCIACVNPEZORPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S/c1-4-16-30(17-5-1)42-36-24-11-14-26-39(36)48-46(49-42)50-40-27-15-12-22-33(40)34-28-29-37-41-35-23-10-13-25-38(35)47(31-18-6-2-7-19-31,32-20-8-3-9-21-32)45(41)51-44(37)43(34)50/h1-29H.

What are the key properties of 21,21-diphenyl-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-diphenyl-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 667.84 g/mol, XLogP of 11.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-diphenyl-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 118602276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).