ethane;(3Z)-6-methylhepta-1,3,5-triene;(3Z)-penta-1,3-diene;4-phenyl-N-(4-phenylphenyl)-N-[4-(5,6,9-triphenyl-5,7,9,19-tetrazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1,3(10),4(8),6,11,13,15,17-octaen-19-yl)phenyl]aniline;prop-1-ene

C81H75N5 — CID 144645951

About ethane;(3Z)-6-methylhepta-1,3,5-triene;(3Z)-penta-1,3-diene;4-phenyl-N-(4-phenylphenyl)-N-[4-(5,6,9-triphenyl-5,7,9,19-tetrazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1,3(10),4(8),6,11,13,15,17-octaen-19-yl)phenyl]aniline;prop-1-ene

ethane;(3Z)-6-methylhepta-1,3,5-triene;(3Z)-penta-1,3-diene;4-phenyl-N-(4-phenylphenyl)-N-[4-(5,6,9-triphenyl-5,7,9,19-tetrazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1,3(10),4(8),6,11,13,15,17-octaen-19-yl)phenyl]aniline;prop-1-ene (PubChem CID 144645951) has the molecular formula C81H75N5 and a molecular weight of 1118.53 g/mol. Its IUPAC name is ethane;(3Z)-6-methylhepta-1,3,5-triene;(3Z)-penta-1,3-diene;4-phenyl-N-(4-phenylphenyl)-N-[4-(5,6,9-triphenyl-5,7,9,19-tetrazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1,3(10),4(8),6,11,13,15,17-octaen-19-yl)phenyl]aniline;prop-1-ene.

Molecular Properties

• Compound Name: ethane;(3Z)-6-methylhepta-1,3,5-triene;(3Z)-penta-1,3-diene;4-phenyl-N-(4-phenylphenyl)-N-[4-(5,6,9-triphenyl-5,7,9,19-tetrazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1,3(10),4(8),6,11,13,15,17-octaen-19-yl)phenyl]aniline;prop-1-ene
• PubChem CID: 144645951
• Molecular Formula: C81H75N5
• Molecular Weight: 1118.53 g/mol
• Exact Mass: 1117.60
• IUPAC Name: ethane;(3Z)-6-methylhepta-1,3,5-triene;(3Z)-penta-1,3-diene;4-phenyl-N-(4-phenylphenyl)-N-[4-(5,6,9-triphenyl-5,7,9,19-tetrazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1,3(10),4(8),6,11,13,15,17-octaen-19-yl)phenyl]aniline;prop-1-ene
• SMILES: C=C/C=C\C.C=C/C=C\C=C(C)C.C=CC.CC.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-n4c5ccccc5c5cc6c(cc54)c4c(nc(-c5ccccc5)n4-c4ccccc4)n6-c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C63H43N5.C8H12.C5H8.C3H6.C2H6/c1-6-18-44(19-7-1)46-30-34-51(35-31-46)65(52-36-32-47(33-37-52)45-20-8-2-9-21-45)53-38-40-54(41-39-53)66-58-29-17-16-28-55(58)56-42-60-57(43-59(56)66)61-63(67(60)49-24-12-4-13-25-49)64-62(48-22-10-3-11-23-48)68(61)50-26-14-5-15-27-50;1-4-5-6-7-8(2)3;1-3-5-4-2;1-3-2;1-2/h1-43H;4-7H,1H2,2-3H3;3-5H,1H2,2H3;3H,1H2,2H3;1-2H3/b;6-5-;5-4-
• InChIKey: MWDQSGLBPBSNRB-HGAWFEJCSA-N
• XLogP: 23.20
• TPSA: 30.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1118.53
LogP ≤ 5	23.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-6-methylhepta-1,3,5-triene;(3Z)-penta-1,3-diene;4-phenyl-N-(4-phenylphenyl)-N-[4-(5,6,9-triphenyl-5,7,9,19-tetrazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1,3(10),4(8),6,11,13,15,17-octaen-19-yl)phenyl]aniline;prop-1-ene?

The IUPAC name of ethane;(3Z)-6-methylhepta-1,3,5-triene;(3Z)-penta-1,3-diene;4-phenyl-N-(4-phenylphenyl)-N-[4-(5,6,9-triphenyl-5,7,9,19-tetrazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1,3(10),4(8),6,11,13,15,17-octaen-19-yl)phenyl]aniline;prop-1-ene (CID 144645951) is ethane;(3Z)-6-methylhepta-1,3,5-triene;(3Z)-penta-1,3-diene;4-phenyl-N-(4-phenylphenyl)-N-[4-(5,6,9-triphenyl-5,7,9,19-tetrazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1,3(10),4(8),6,11,13,15,17-octaen-19-yl)phenyl]aniline;prop-1-ene.

What is the SMILES notation for ethane;(3Z)-6-methylhepta-1,3,5-triene;(3Z)-penta-1,3-diene;4-phenyl-N-(4-phenylphenyl)-N-[4-(5,6,9-triphenyl-5,7,9,19-tetrazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1,3(10),4(8),6,11,13,15,17-octaen-19-yl)phenyl]aniline;prop-1-ene?

The canonical SMILES for ethane;(3Z)-6-methylhepta-1,3,5-triene;(3Z)-penta-1,3-diene;4-phenyl-N-(4-phenylphenyl)-N-[4-(5,6,9-triphenyl-5,7,9,19-tetrazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1,3(10),4(8),6,11,13,15,17-octaen-19-yl)phenyl]aniline;prop-1-ene is C=C/C=C\C.C=C/C=C\C=C(C)C.C=CC.CC.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-n4c5ccccc5c5cc6c(cc54)c4c(nc(-c5ccccc5)n4-c4ccccc4)n6-c4ccccc4)cc3)cc2)cc1.

What is the InChIKey of ethane;(3Z)-6-methylhepta-1,3,5-triene;(3Z)-penta-1,3-diene;4-phenyl-N-(4-phenylphenyl)-N-[4-(5,6,9-triphenyl-5,7,9,19-tetrazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1,3(10),4(8),6,11,13,15,17-octaen-19-yl)phenyl]aniline;prop-1-ene?

The InChIKey is MWDQSGLBPBSNRB-HGAWFEJCSA-N. The full InChI is InChI=1S/C63H43N5.C8H12.C5H8.C3H6.C2H6/c1-6-18-44(19-7-1)46-30-34-51(35-31-46)65(52-36-32-47(33-37-52)45-20-8-2-9-21-45)53-38-40-54(41-39-53)66-58-29-17-16-28-55(58)56-42-60-57(43-59(56)66)61-63(67(60)49-24-12-4-13-25-49)64-62(48-22-10-3-11-23-48)68(61)50-26-14-5-15-27-50;1-4-5-6-7-8(2)3;1-3-5-4-2;1-3-2;1-2/h1-43H;4-7H,1H2,2-3H3;3-5H,1H2,2H3;3H,1H2,2H3;1-2H3/b;6-5-;5-4-;;.

What are the key properties of ethane;(3Z)-6-methylhepta-1,3,5-triene;(3Z)-penta-1,3-diene;4-phenyl-N-(4-phenylphenyl)-N-[4-(5,6,9-triphenyl-5,7,9,19-tetrazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1,3(10),4(8),6,11,13,15,17-octaen-19-yl)phenyl]aniline;prop-1-ene?

ethane;(3Z)-6-methylhepta-1,3,5-triene;(3Z)-penta-1,3-diene;4-phenyl-N-(4-phenylphenyl)-N-[4-(5,6,9-triphenyl-5,7,9,19-tetrazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1,3(10),4(8),6,11,13,15,17-octaen-19-yl)phenyl]aniline;prop-1-ene has a molecular weight of 1118.53 g/mol, XLogP of 23.20, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(3Z)-6-methylhepta-1,3,5-triene;(3Z)-penta-1,3-diene;4-phenyl-N-(4-phenylphenyl)-N-[4-(5,6,9-triphenyl-5,7,9,19-tetrazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1,3(10),4(8),6,11,13,15,17-octaen-19-yl)phenyl]aniline;prop-1-ene is sourced from PubChem (CID 144645951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).