6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-24-(4-phenylphenyl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene

C48H32N2O — CID 142512895

About 6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-24-(4-phenylphenyl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene

6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-24-(4-phenylphenyl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene (PubChem CID 142512895) has the molecular formula C48H32N2O and a molecular weight of 652.80 g/mol. Its IUPAC name is 6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-24-(4-phenylphenyl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene.

Molecular Properties

• Compound Name: 6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-24-(4-phenylphenyl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
• PubChem CID: 142512895
• Molecular Formula: C48H32N2O
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.25
• IUPAC Name: 6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-24-(4-phenylphenyl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
• SMILES: C=C/C=C(\C=C)c1ccc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccc(-c6ccccc6)cc5)c4ccc32)cc1
• InChI: InChI=1S/C48H32N2O/c1-3-12-31(4-2)33-19-23-35(24-20-33)49-41-17-10-8-15-39(41)45-43(49)29-27-37-38-28-30-44-46(48(38)51-47(37)45)40-16-9-11-18-42(40)50(44)36-25-21-34(22-26-36)32-13-6-5-7-14-32/h3-30H,1-2H2/b31-12+
• InChIKey: ICTOMSRGFHNBAN-KLPHOBTLSA-N
• XLogP: 13.20
• TPSA: 23.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-24-(4-phenylphenyl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

The IUPAC name of 6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-24-(4-phenylphenyl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene (CID 142512895) is 6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-24-(4-phenylphenyl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene.

What is the SMILES notation for 6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-24-(4-phenylphenyl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

The canonical SMILES for 6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-24-(4-phenylphenyl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene is C=C/C=C(\C=C)c1ccc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccc(-c6ccccc6)cc5)c4ccc32)cc1.

What is the InChIKey of 6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-24-(4-phenylphenyl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

The InChIKey is ICTOMSRGFHNBAN-KLPHOBTLSA-N. The full InChI is InChI=1S/C48H32N2O/c1-3-12-31(4-2)33-19-23-35(24-20-33)49-41-17-10-8-15-39(41)45-43(49)29-27-37-38-28-30-44-46(48(38)51-47(37)45)40-16-9-11-18-42(40)50(44)36-25-21-34(22-26-36)32-13-6-5-7-14-32/h3-30H,1-2H2/b31-12+.

What are the key properties of 6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-24-(4-phenylphenyl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-24-(4-phenylphenyl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene has a molecular weight of 652.80 g/mol, XLogP of 13.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-24-(4-phenylphenyl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene is sourced from PubChem (CID 142512895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).