N-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-N-[4-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]aniline

C47H31NO3 — CID 142377897

About N-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-N-[4-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]aniline

N-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-N-[4-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]aniline (PubChem CID 142377897) has the molecular formula C47H31NO3 and a molecular weight of 657.77 g/mol. Its IUPAC name is N-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-N-[4-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]aniline.

Molecular Properties

• Compound Name: N-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-N-[4-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]aniline
• PubChem CID: 142377897
• Molecular Formula: C47H31NO3
• Molecular Weight: 657.77 g/mol
• Exact Mass: 657.23
• IUPAC Name: N-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-N-[4-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]aniline
• SMILES: C=C/C=C(\C)N(c1ccc(-c2cc3oc4ccc5oc6ccccc6c5c4c3c3oc4ccccc4c23)cc1)c1ccccc1-c1ccccc1
• InChI: InChI=1S/C47H31NO3/c1-3-13-29(2)48(37-19-10-7-16-33(37)30-14-5-4-6-15-30)32-24-22-31(23-25-32)36-28-42-46(47-43(36)34-17-8-12-21-39(34)51-47)45-41(50-42)27-26-40-44(45)35-18-9-11-20-38(35)49-40/h3-28H,1H2,2H3/b29-13+
• InChIKey: LPHPZBIJOHOZOB-VFLNYLIXSA-N
• XLogP: 13.95
• TPSA: 42.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.77
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-N-[4-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]aniline?

The IUPAC name of N-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-N-[4-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]aniline (CID 142377897) is N-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-N-[4-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]aniline.

What is the SMILES notation for N-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-N-[4-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]aniline?

The canonical SMILES for N-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-N-[4-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]aniline is C=C/C=C(\C)N(c1ccc(-c2cc3oc4ccc5oc6ccccc6c5c4c3c3oc4ccccc4c23)cc1)c1ccccc1-c1ccccc1.

What is the InChIKey of N-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-N-[4-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]aniline?

The InChIKey is LPHPZBIJOHOZOB-VFLNYLIXSA-N. The full InChI is InChI=1S/C47H31NO3/c1-3-13-29(2)48(37-19-10-7-16-33(37)30-14-5-4-6-15-30)32-24-22-31(23-25-32)36-28-42-46(47-43(36)34-17-8-12-21-39(34)51-47)45-41(50-42)27-26-40-44(45)35-18-9-11-20-38(35)49-40/h3-28H,1H2,2H3/b29-13+.

What are the key properties of N-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-N-[4-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]aniline?

N-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-N-[4-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]aniline has a molecular weight of 657.77 g/mol, XLogP of 13.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-N-[4-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]aniline is sourced from PubChem (CID 142377897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).