18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C53H40N2 — CID 118635513

About 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 118635513) has the molecular formula C53H40N2 and a molecular weight of 704.92 g/mol. Its IUPAC name is 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• PubChem CID: 118635513
• Molecular Formula: C53H40N2
• Molecular Weight: 704.92 g/mol
• Exact Mass: 704.32
• IUPAC Name: 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• SMILES: CC1(C)c2ccccc2-c2c3c(c4c(c21)c1ccccc1n4-c1ccc(-c2cc(-c4ccccc4)cc(-c4ccccc4)n2)cc1)C(C)(C)c1ccccc1-3
• InChI: InChI=1S/C53H40N2/c1-52(2)41-24-14-11-21-38(41)46-47-39-22-12-15-25-42(39)53(3,4)50(47)51-48(49(46)52)40-23-13-16-26-45(40)55(51)37-29-27-35(28-30-37)44-32-36(33-17-7-5-8-18-33)31-43(54-44)34-19-9-6-10-20-34/h5-32H,1-4H3
• InChIKey: HSQHSXSISFANIX-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.92
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The IUPAC name of 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 118635513) is 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

What is the SMILES notation for 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The canonical SMILES for 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is CC1(C)c2ccccc2-c2c3c(c4c(c21)c1ccccc1n4-c1ccc(-c2cc(-c4ccccc4)cc(-c4ccccc4)n2)cc1)C(C)(C)c1ccccc1-3.

What is the InChIKey of 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The InChIKey is HSQHSXSISFANIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40N2/c1-52(2)41-24-14-11-21-38(41)46-47-39-22-12-15-25-42(39)53(3,4)50(47)51-48(49(46)52)40-23-13-16-26-45(40)55(51)37-29-27-35(28-30-37)44-32-36(33-17-7-5-8-18-33)31-43(54-44)34-19-9-6-10-20-34/h5-32H,1-4H3.

What are the key properties of 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 704.92 g/mol, XLogP of 13.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 118635513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).