14-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,20,22,25-dodecaene

C38H27N — CID 167067478

About 14-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,20,22,25-dodecaene

14-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,20,22,25-dodecaene (PubChem CID 167067478) has the molecular formula C38H27N and a molecular weight of 497.64 g/mol. Its IUPAC name is 14-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,20,22,25-dodecaene.

Molecular Properties

• Compound Name: 14-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,20,22,25-dodecaene
• PubChem CID: 167067478
• Molecular Formula: C38H27N
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.21
• IUPAC Name: 14-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,20,22,25-dodecaene
• SMILES: C1=CCCC(c2ccc(-c3cc4c5c(n6c7cc8ccccc8cc7c(c3)c46)=CC3C=CC=CC3C=5)cc2)=C1
• InChI: InChI=1S/C38H27N/c1-2-8-24(9-3-1)25-14-16-26(17-15-25)31-20-34-32-18-27-10-4-6-12-29(27)22-36(32)39-37-23-30-13-7-5-11-28(30)19-33(37)35(21-31)38(34)39/h1-2,4-8,10-23,27,29H,3,9H2
• InChIKey: YNUPUGLGEIFEBC-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 4.41 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 14-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,20,22,25-dodecaene?

The IUPAC name of 14-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,20,22,25-dodecaene (CID 167067478) is 14-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,20,22,25-dodecaene.

What is the SMILES notation for 14-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,20,22,25-dodecaene?

The canonical SMILES for 14-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,20,22,25-dodecaene is C1=CCCC(c2ccc(-c3cc4c5c(n6c7cc8ccccc8cc7c(c3)c46)=CC3C=CC=CC3C=5)cc2)=C1.

What is the InChIKey of 14-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,20,22,25-dodecaene?

The InChIKey is YNUPUGLGEIFEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N/c1-2-8-24(9-3-1)25-14-16-26(17-15-25)31-20-34-32-18-27-10-4-6-12-29(27)22-36(32)39-37-23-30-13-7-5-11-28(30)19-33(37)35(21-31)38(34)39/h1-2,4-8,10-23,27,29H,3,9H2.

What are the key properties of 14-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,20,22,25-dodecaene?

14-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,20,22,25-dodecaene has a molecular weight of 497.64 g/mol, XLogP of 8.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,20,22,25-dodecaene is sourced from PubChem (CID 167067478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).