21,21,24,24-tetramethyl-28-phenyl-13-(4-phenylquinazolin-2-yl)-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(25),26-undecaene

C50H40N4 — CID 177086709

About 21,21,24,24-tetramethyl-28-phenyl-13-(4-phenylquinazolin-2-yl)-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(25),26-undecaene

21,21,24,24-tetramethyl-28-phenyl-13-(4-phenylquinazolin-2-yl)-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(25),26-undecaene (PubChem CID 177086709) has the molecular formula C50H40N4 and a molecular weight of 696.90 g/mol. Its IUPAC name is 21,21,24,24-tetramethyl-28-phenyl-13-(4-phenylquinazolin-2-yl)-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(25),26-undecaene.

Molecular Properties

• Compound Name: 21,21,24,24-tetramethyl-28-phenyl-13-(4-phenylquinazolin-2-yl)-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(25),26-undecaene
• PubChem CID: 177086709
• Molecular Formula: C50H40N4
• Molecular Weight: 696.90 g/mol
• Exact Mass: 696.33
• IUPAC Name: 21,21,24,24-tetramethyl-28-phenyl-13-(4-phenylquinazolin-2-yl)-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(25),26-undecaene
• SMILES: CC1(C)CCC(C)(C)c2cc3c(cc21)c1ccc2c(c4ccc5ccccc5c4n2-c2nc(-c4ccccc4)c4ccccc4n2)c1n3-c1ccccc1
• InChI: InChI=1S/C50H40N4/c1-49(2)27-28-50(3,4)40-30-43-38(29-39(40)49)35-25-26-42-44(47(35)53(43)33-18-9-6-10-19-33)37-24-23-31-15-11-12-20-34(31)46(37)54(42)48-51-41-22-14-13-21-36(41)45(52-48)32-16-7-5-8-17-32/h5-26,29-30H,27-28H2,1-4H3
• InChIKey: CEBUYLIDOWEPOI-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.90
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 21,21,24,24-tetramethyl-28-phenyl-13-(4-phenylquinazolin-2-yl)-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(25),26-undecaene?

The IUPAC name of 21,21,24,24-tetramethyl-28-phenyl-13-(4-phenylquinazolin-2-yl)-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(25),26-undecaene (CID 177086709) is 21,21,24,24-tetramethyl-28-phenyl-13-(4-phenylquinazolin-2-yl)-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(25),26-undecaene.

What is the SMILES notation for 21,21,24,24-tetramethyl-28-phenyl-13-(4-phenylquinazolin-2-yl)-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(25),26-undecaene?

The canonical SMILES for 21,21,24,24-tetramethyl-28-phenyl-13-(4-phenylquinazolin-2-yl)-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(25),26-undecaene is CC1(C)CCC(C)(C)c2cc3c(cc21)c1ccc2c(c4ccc5ccccc5c4n2-c2nc(-c4ccccc4)c4ccccc4n2)c1n3-c1ccccc1.

What is the InChIKey of 21,21,24,24-tetramethyl-28-phenyl-13-(4-phenylquinazolin-2-yl)-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(25),26-undecaene?

The InChIKey is CEBUYLIDOWEPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N4/c1-49(2)27-28-50(3,4)40-30-43-38(29-39(40)49)35-25-26-42-44(47(35)53(43)33-18-9-6-10-19-33)37-24-23-31-15-11-12-20-34(31)46(37)54(42)48-51-41-22-14-13-21-36(41)45(52-48)32-16-7-5-8-17-32/h5-26,29-30H,27-28H2,1-4H3.

What are the key properties of 21,21,24,24-tetramethyl-28-phenyl-13-(4-phenylquinazolin-2-yl)-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(25),26-undecaene?

21,21,24,24-tetramethyl-28-phenyl-13-(4-phenylquinazolin-2-yl)-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(25),26-undecaene has a molecular weight of 696.90 g/mol, XLogP of 12.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21,24,24-tetramethyl-28-phenyl-13-(4-phenylquinazolin-2-yl)-13,28-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(25),26-undecaene is sourced from PubChem (CID 177086709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).