12,12,13,13-tetramethyl-17-(4-phenylquinazolin-2-yl)-17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene

C42H33N3 — CID 163755346

About 12,12,13,13-tetramethyl-17-(4-phenylquinazolin-2-yl)-17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene

12,12,13,13-tetramethyl-17-(4-phenylquinazolin-2-yl)-17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene (PubChem CID 163755346) has the molecular formula C42H33N3 and a molecular weight of 579.75 g/mol. Its IUPAC name is 12,12,13,13-tetramethyl-17-(4-phenylquinazolin-2-yl)-17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene.

Molecular Properties

• Compound Name: 12,12,13,13-tetramethyl-17-(4-phenylquinazolin-2-yl)-17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene
• PubChem CID: 163755346
• Molecular Formula: C42H33N3
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.27
• IUPAC Name: 12,12,13,13-tetramethyl-17-(4-phenylquinazolin-2-yl)-17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene
• SMILES: CC1(C)c2cc3c(cc2-c2c(ccc4ccccc24)C1(C)C)c1ccccc1n3-c1nc(-c2ccccc2)c2ccccc2n1
• InChI: InChI=1S/C42H33N3/c1-41(2)33-23-22-26-14-8-9-17-28(26)38(33)32-24-31-29-18-11-13-21-36(29)45(37(31)25-34(32)42(41,3)4)40-43-35-20-12-10-19-30(35)39(44-40)27-15-6-5-7-16-27/h5-25H,1-4H3
• InChIKey: PLQLTXVMCLJNKU-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 12,12,13,13-tetramethyl-17-(4-phenylquinazolin-2-yl)-17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene?

The IUPAC name of 12,12,13,13-tetramethyl-17-(4-phenylquinazolin-2-yl)-17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene (CID 163755346) is 12,12,13,13-tetramethyl-17-(4-phenylquinazolin-2-yl)-17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene.

What is the SMILES notation for 12,12,13,13-tetramethyl-17-(4-phenylquinazolin-2-yl)-17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene?

The canonical SMILES for 12,12,13,13-tetramethyl-17-(4-phenylquinazolin-2-yl)-17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene is CC1(C)c2cc3c(cc2-c2c(ccc4ccccc24)C1(C)C)c1ccccc1n3-c1nc(-c2ccccc2)c2ccccc2n1.

What is the InChIKey of 12,12,13,13-tetramethyl-17-(4-phenylquinazolin-2-yl)-17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene?

The InChIKey is PLQLTXVMCLJNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N3/c1-41(2)33-23-22-26-14-8-9-17-28(26)38(33)32-24-31-29-18-11-13-21-36(29)45(37(31)25-34(32)42(41,3)4)40-43-35-20-12-10-19-30(35)39(44-40)27-15-6-5-7-16-27/h5-25H,1-4H3.

What are the key properties of 12,12,13,13-tetramethyl-17-(4-phenylquinazolin-2-yl)-17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene?

12,12,13,13-tetramethyl-17-(4-phenylquinazolin-2-yl)-17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene has a molecular weight of 579.75 g/mol, XLogP of 10.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12,13,13-tetramethyl-17-(4-phenylquinazolin-2-yl)-17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene is sourced from PubChem (CID 163755346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).