ethane;6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexa-1,5-dien-1-yl]-24-[(3E)-hexa-1,3,5-trien-3-yl]-10,15,20-triphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene

C63H53N3 — CID 144604486

About ethane;6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexa-1,5-dien-1-yl]-24-[(3E)-hexa-1,3,5-trien-3-yl]-10,15,20-triphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene

ethane;6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexa-1,5-dien-1-yl]-24-[(3E)-hexa-1,3,5-trien-3-yl]-10,15,20-triphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene (PubChem CID 144604486) has the molecular formula C63H53N3 and a molecular weight of 852.14 g/mol. Its IUPAC name is ethane;6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexa-1,5-dien-1-yl]-24-[(3E)-hexa-1,3,5-trien-3-yl]-10,15,20-triphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene.

Molecular Properties

• Compound Name: ethane;6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexa-1,5-dien-1-yl]-24-[(3E)-hexa-1,3,5-trien-3-yl]-10,15,20-triphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene
• PubChem CID: 144604486
• Molecular Formula: C63H53N3
• Molecular Weight: 852.14 g/mol
• Exact Mass: 851.42
• IUPAC Name: ethane;6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexa-1,5-dien-1-yl]-24-[(3E)-hexa-1,3,5-trien-3-yl]-10,15,20-triphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene
• SMILES: C=C/C=C(\C=C/C)C1C=C(n2c3ccc(-c4ccccc4)cc3c3c2ccc2c4ccc5c(c6cc(-c7ccccc7)ccc6n5/C(C=C)=C/C=C)c4n(-c4ccccc4)c23)C=CC1.CC
• InChI: InChI=1S/C61H47N3.C2H6/c1-5-19-41(20-6-2)44-26-18-29-49(38-44)63-55-35-31-46(43-24-14-10-15-25-43)40-53(55)59-57(63)37-33-51-50-32-36-56-58(60(50)64(61(51)59)48-27-16-11-17-28-48)52-39-45(42-22-12-9-13-23-42)30-34-54(52)62(56)47(8-4)21-7-3;1-2/h5-25,27-40,44H,1,3-4,26H2,2H3;1-2H3/b20-6-,41-19+,47-21+
• InChIKey: QGRZNFMYGSBRPA-QJARGRAMSA-N
• XLogP: 17.68
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.14
LogP ≤ 5	17.68
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 ethane;6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexa-1,5-dien-1-yl]-24-[(3E)-hexa-1,3,5-trien-3-yl]-10,15,20-triphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene?

The IUPAC name of ethane;6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexa-1,5-dien-1-yl]-24-[(3E)-hexa-1,3,5-trien-3-yl]-10,15,20-triphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene (CID 144604486) is ethane;6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexa-1,5-dien-1-yl]-24-[(3E)-hexa-1,3,5-trien-3-yl]-10,15,20-triphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene.

What is the SMILES notation for ethane;6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexa-1,5-dien-1-yl]-24-[(3E)-hexa-1,3,5-trien-3-yl]-10,15,20-triphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene?

The canonical SMILES for ethane;6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexa-1,5-dien-1-yl]-24-[(3E)-hexa-1,3,5-trien-3-yl]-10,15,20-triphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene is C=C/C=C(\C=C/C)C1C=C(n2c3ccc(-c4ccccc4)cc3c3c2ccc2c4ccc5c(c6cc(-c7ccccc7)ccc6n5/C(C=C)=C/C=C)c4n(-c4ccccc4)c23)C=CC1.CC.

What is the InChIKey of ethane;6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexa-1,5-dien-1-yl]-24-[(3E)-hexa-1,3,5-trien-3-yl]-10,15,20-triphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene?

The InChIKey is QGRZNFMYGSBRPA-QJARGRAMSA-N. The full InChI is InChI=1S/C61H47N3.C2H6/c1-5-19-41(20-6-2)44-26-18-29-49(38-44)63-55-35-31-46(43-24-14-10-15-25-43)40-53(55)59-57(63)37-33-51-50-32-36-56-58(60(50)64(61(51)59)48-27-16-11-17-28-48)52-39-45(42-22-12-9-13-23-42)30-34-54(52)62(56)47(8-4)21-7-3;1-2/h5-25,27-40,44H,1,3-4,26H2,2H3;1-2H3/b20-6-,41-19+,47-21+;.

What are the key properties of ethane;6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexa-1,5-dien-1-yl]-24-[(3E)-hexa-1,3,5-trien-3-yl]-10,15,20-triphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene?

ethane;6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexa-1,5-dien-1-yl]-24-[(3E)-hexa-1,3,5-trien-3-yl]-10,15,20-triphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene has a molecular weight of 852.14 g/mol, XLogP of 17.68, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexa-1,5-dien-1-yl]-24-[(3E)-hexa-1,3,5-trien-3-yl]-10,15,20-triphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene is sourced from PubChem (CID 144604486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).