N-[(3E,5E)-4-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19(24),20,22,25,27-tetradecaen-22-yl)-6-phenylhepta-3,5-dien-2-yl]-3-(4-phenylphenyl)aniline

C59H46N2 — CID 121355639

IUPACN-[(3E,5E)-4-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19(24),20,22,25,27-tetradecaen-22-yl)-6-phenylhepta-3,5-dien-2-yl]-3-(4-phenylphenyl)aniline
SMILESC/C(=C\C(=C/C(C)Nc1cccc(-c2ccc(-c3ccccc3)cc2)c1)c1ccc2c(c1)-c1cccc(c1)-c1ccccc1-c1cc3ccccc3cc1N2)c1ccccc1
InChIInChI=1S/C59H46N2/c1-40(42-15-5-3-6-16-42)33-52(34-41(2)60-53-24-14-21-46(36-53)45-29-27-44(28-30-45)43-17-7-4-8-18-43)49-31-32-58-56(37-49)51-23-13-22-50(35-51)54-25-11-12-26-55(54)57-38-47-19-9-10-20-48(47)39-59(57)61-58/h3-39,41,60-61H,1-2H3/b40-33+,52-34+
InChIKeyNJTHDVJLYBQVML-UJZSWCAESA-N
MW783.03 g/mol
LogP16.22
Rot. Bonds8

About N-[(3E,5E)-4-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19(24),20,22,25,27-tetradecaen-22-yl)-6-phenylhepta-3,5-dien-2-yl]-3-(4-phenylphenyl)aniline

N-[(3E,5E)-4-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19(24),20,22,25,27-tetradecaen-22-yl)-6-phenylhepta-3,5-dien-2-yl]-3-(4-phenylphenyl)aniline (PubChem CID 121355639) has the molecular formula C59H46N2 and a molecular weight of 783.03 g/mol. Its IUPAC name is N-[(3E,5E)-4-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19(24),20,22,25,27-tetradecaen-22-yl)-6-phenylhepta-3,5-dien-2-yl]-3-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[(3E,5E)-4-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19(24),20,22,25,27-tetradecaen-22-yl)-6-phenylhepta-3,5-dien-2-yl]-3-(4-phenylphenyl)aniline
PubChem CID121355639
Molecular FormulaC59H46N2
Molecular Weight783.03 g/mol
Exact Mass782.37
IUPAC NameN-[(3E,5E)-4-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19(24),20,22,25,27-tetradecaen-22-yl)-6-phenylhepta-3,5-dien-2-yl]-3-(4-phenylphenyl)aniline
SMILESC/C(=C\C(=C/C(C)Nc1cccc(-c2ccc(-c3ccccc3)cc2)c1)c1ccc2c(c1)-c1cccc(c1)-c1ccccc1-c1cc3ccccc3cc1N2)c1ccccc1
InChIInChI=1S/C59H46N2/c1-40(42-15-5-3-6-16-42)33-52(34-41(2)60-53-24-14-21-46(36-53)45-29-27-44(28-30-45)43-17-7-4-8-18-43)49-31-32-58-56(37-49)51-23-13-22-50(35-51)54-25-11-12-26-55(54)57-38-47-19-9-10-20-48(47)39-59(57)61-58/h3-39,41,60-61H,1-2H3/b40-33+,52-34+
InChIKeyNJTHDVJLYBQVML-UJZSWCAESA-N
XLogP16.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.03
LogP ≤ 516.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3E,5E)-4-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19(24),20,22,25,27-tetradecaen-22-yl)-6-phenylhepta-3,5-dien-2-yl]-3-(4-phenylphenyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-4-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19(24),20,22,25,27-tetradecaen-22-yl)-6-phenylhepta-3,5-dien-2-yl]-3-(4-phenylphenyl)aniline?
The IUPAC name of N-[(3E,5E)-4-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19(24),20,22,25,27-tetradecaen-22-yl)-6-phenylhepta-3,5-dien-2-yl]-3-(4-phenylphenyl)aniline (CID 121355639) is N-[(3E,5E)-4-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19(24),20,22,25,27-tetradecaen-22-yl)-6-phenylhepta-3,5-dien-2-yl]-3-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[(3E,5E)-4-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19(24),20,22,25,27-tetradecaen-22-yl)-6-phenylhepta-3,5-dien-2-yl]-3-(4-phenylphenyl)aniline?
The canonical SMILES for N-[(3E,5E)-4-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19(24),20,22,25,27-tetradecaen-22-yl)-6-phenylhepta-3,5-dien-2-yl]-3-(4-phenylphenyl)aniline is C/C(=C\C(=C/C(C)Nc1cccc(-c2ccc(-c3ccccc3)cc2)c1)c1ccc2c(c1)-c1cccc(c1)-c1ccccc1-c1cc3ccccc3cc1N2)c1ccccc1.
What is the InChIKey of N-[(3E,5E)-4-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19(24),20,22,25,27-tetradecaen-22-yl)-6-phenylhepta-3,5-dien-2-yl]-3-(4-phenylphenyl)aniline?
The InChIKey is NJTHDVJLYBQVML-UJZSWCAESA-N. The full InChI is InChI=1S/C59H46N2/c1-40(42-15-5-3-6-16-42)33-52(34-41(2)60-53-24-14-21-46(36-53)45-29-27-44(28-30-45)43-17-7-4-8-18-43)49-31-32-58-56(37-49)51-23-13-22-50(35-51)54-25-11-12-26-55(54)57-38-47-19-9-10-20-48(47)39-59(57)61-58/h3-39,41,60-61H,1-2H3/b40-33+,52-34+.
What are the key properties of N-[(3E,5E)-4-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19(24),20,22,25,27-tetradecaen-22-yl)-6-phenylhepta-3,5-dien-2-yl]-3-(4-phenylphenyl)aniline?
N-[(3E,5E)-4-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19(24),20,22,25,27-tetradecaen-22-yl)-6-phenylhepta-3,5-dien-2-yl]-3-(4-phenylphenyl)aniline has a molecular weight of 783.03 g/mol, XLogP of 16.22, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-4-(18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8,10,12,14,16,19(24),20,22,25,27-tetradecaen-22-yl)-6-phenylhepta-3,5-dien-2-yl]-3-(4-phenylphenyl)aniline is sourced from PubChem (CID 121355639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).