(2Z,7Z,11Z,16Z)-21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6(27),7,9,11,13(25),14,16,19,22-dodecaene

C47H33N5 — CID 102586628

About (2Z,7Z,11Z,16Z)-21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6(27),7,9,11,13(25),14,16,19,22-dodecaene

(2Z,7Z,11Z,16Z)-21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6(27),7,9,11,13(25),14,16,19,22-dodecaene (PubChem CID 102586628) has the molecular formula C47H33N5 and a molecular weight of 667.82 g/mol. Its IUPAC name is (2Z,7Z,11Z,16Z)-21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6(27),7,9,11,13(25),14,16,19,22-dodecaene.

Molecular Properties

• Compound Name: (2Z,7Z,11Z,16Z)-21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6(27),7,9,11,13(25),14,16,19,22-dodecaene
• PubChem CID: 102586628
• Molecular Formula: C47H33N5
• Molecular Weight: 667.82 g/mol
• Exact Mass: 667.27
• IUPAC Name: (2Z,7Z,11Z,16Z)-21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6(27),7,9,11,13(25),14,16,19,22-dodecaene
• SMILES: Cn1cc2c(c1)C1N=C2/C(c2ccccc2)=C2/C=CC(=N2)/C(c2ccccc2)=c2/cc/c([nH]2)=C(\c2ccccc2)C2=N/C(=C\1c1ccccc1)C=C2
• InChI: InChI=1S/C47H33N5/c1-52-28-34-35(29-52)47-45(33-20-12-5-13-21-33)41-27-25-39(50-41)43(31-16-8-3-9-17-31)37-23-22-36(48-37)42(30-14-6-2-7-15-30)38-24-26-40(49-38)44(46(34)51-47)32-18-10-4-11-19-32/h2-29,46,48H,1H3/b42-36-,43-37-,44-40-,45-41-
• InChIKey: GDEPRCIXNXGDHJ-CKMFUMODSA-N
• XLogP: 8.15
• TPSA: 57.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.82
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2Z,7Z,11Z,16Z)-21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6(27),7,9,11,13(25),14,16,19,22-dodecaene?

The IUPAC name of (2Z,7Z,11Z,16Z)-21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6(27),7,9,11,13(25),14,16,19,22-dodecaene (CID 102586628) is (2Z,7Z,11Z,16Z)-21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6(27),7,9,11,13(25),14,16,19,22-dodecaene.

What is the SMILES notation for (2Z,7Z,11Z,16Z)-21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6(27),7,9,11,13(25),14,16,19,22-dodecaene?

The canonical SMILES for (2Z,7Z,11Z,16Z)-21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6(27),7,9,11,13(25),14,16,19,22-dodecaene is Cn1cc2c(c1)C1N=C2/C(c2ccccc2)=C2/C=CC(=N2)/C(c2ccccc2)=c2/cc/c([nH]2)=C(\c2ccccc2)C2=N/C(=C\1c1ccccc1)C=C2.

What is the InChIKey of (2Z,7Z,11Z,16Z)-21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6(27),7,9,11,13(25),14,16,19,22-dodecaene?

The InChIKey is GDEPRCIXNXGDHJ-CKMFUMODSA-N. The full InChI is InChI=1S/C47H33N5/c1-52-28-34-35(29-52)47-45(33-20-12-5-13-21-33)41-27-25-39(50-41)43(31-16-8-3-9-17-31)37-23-22-36(48-37)42(30-14-6-2-7-15-30)38-24-26-40(49-38)44(46(34)51-47)32-18-10-4-11-19-32/h2-29,46,48H,1H3/b42-36-,43-37-,44-40-,45-41-.

What are the key properties of (2Z,7Z,11Z,16Z)-21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6(27),7,9,11,13(25),14,16,19,22-dodecaene?

(2Z,7Z,11Z,16Z)-21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6(27),7,9,11,13(25),14,16,19,22-dodecaene has a molecular weight of 667.82 g/mol, XLogP of 8.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,7Z,11Z,16Z)-21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6(27),7,9,11,13(25),14,16,19,22-dodecaene is sourced from PubChem (CID 102586628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).