N'-[2-[[3-[2-[(3Z,5E)-5-[9-[(1Z,3Z)-hexa-1,3,5-trienyl]carbazol-3-yl]hepta-1,3,5-trien-2-yl]anilino]phenyl]methyl]naphthalen-1-yl]benzenecarboximidamide;prop-1-ene

C58H52N4 — CID 144780599

IUPACN'-[2-[[3-[2-[(3Z,5E)-5-[9-[(1Z,3Z)-hexa-1,3,5-trienyl]carbazol-3-yl]hepta-1,3,5-trien-2-yl]anilino]phenyl]methyl]naphthalen-1-yl]benzenecarboximidamide;prop-1-ene
SMILESC=C/C=C\C=C/n1c2ccccc2c2cc(C(/C=C\C(=C)c3ccccc3Nc3cccc(Cc4ccc5ccccc5c4/N=C(\N)c4ccccc4)c3)=C/C)ccc21.C=CC
InChIInChI=1S/C55H46N4.C3H6/c1-4-6-7-17-35-59-52-28-16-14-26-49(52)50-38-44(33-34-53(50)59)41(5-2)30-29-39(3)47-24-13-15-27-51(47)57-46-23-18-19-40(37-46)36-45-32-31-42-20-11-12-25-48(42)54(45)58-55(56)43-21-9-8-10-22-43;1-3-2/h4-35,37-38,57H,1,3,36H2,2H3,(H2,56,58);3H,1H2,2H3/b7-6-,30-29-,35-17-,41-5+;
InChIKeyXWOJTBSBJWLBMU-VYEVWZOLSA-N
MW805.08 g/mol
LogP15.40
Rot. Bonds13

About N'-[2-[[3-[2-[(3Z,5E)-5-[9-[(1Z,3Z)-hexa-1,3,5-trienyl]carbazol-3-yl]hepta-1,3,5-trien-2-yl]anilino]phenyl]methyl]naphthalen-1-yl]benzenecarboximidamide;prop-1-ene

N'-[2-[[3-[2-[(3Z,5E)-5-[9-[(1Z,3Z)-hexa-1,3,5-trienyl]carbazol-3-yl]hepta-1,3,5-trien-2-yl]anilino]phenyl]methyl]naphthalen-1-yl]benzenecarboximidamide;prop-1-ene (PubChem CID 144780599) has the molecular formula C58H52N4 and a molecular weight of 805.08 g/mol. Its IUPAC name is N'-[2-[[3-[2-[(3Z,5E)-5-[9-[(1Z,3Z)-hexa-1,3,5-trienyl]carbazol-3-yl]hepta-1,3,5-trien-2-yl]anilino]phenyl]methyl]naphthalen-1-yl]benzenecarboximidamide;prop-1-ene.

Molecular Properties

Compound NameN'-[2-[[3-[2-[(3Z,5E)-5-[9-[(1Z,3Z)-hexa-1,3,5-trienyl]carbazol-3-yl]hepta-1,3,5-trien-2-yl]anilino]phenyl]methyl]naphthalen-1-yl]benzenecarboximidamide;prop-1-ene
PubChem CID144780599
Molecular FormulaC58H52N4
Molecular Weight805.08 g/mol
Exact Mass804.42
IUPAC NameN'-[2-[[3-[2-[(3Z,5E)-5-[9-[(1Z,3Z)-hexa-1,3,5-trienyl]carbazol-3-yl]hepta-1,3,5-trien-2-yl]anilino]phenyl]methyl]naphthalen-1-yl]benzenecarboximidamide;prop-1-ene
SMILESC=C/C=C\C=C/n1c2ccccc2c2cc(C(/C=C\C(=C)c3ccccc3Nc3cccc(Cc4ccc5ccccc5c4/N=C(\N)c4ccccc4)c3)=C/C)ccc21.C=CC
InChIInChI=1S/C55H46N4.C3H6/c1-4-6-7-17-35-59-52-28-16-14-26-49(52)50-38-44(33-34-53(50)59)41(5-2)30-29-39(3)47-24-13-15-27-51(47)57-46-23-18-19-40(37-46)36-45-32-31-42-20-11-12-25-48(42)54(45)58-55(56)43-21-9-8-10-22-43;1-3-2/h4-35,37-38,57H,1,3,36H2,2H3,(H2,56,58);3H,1H2,2H3/b7-6-,30-29-,35-17-,41-5+;
InChIKeyXWOJTBSBJWLBMU-VYEVWZOLSA-N
XLogP15.40
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.08
LogP ≤ 515.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N'-[2-[[3-[2-[(3Z,5E)-5-[9-[(1Z,3Z)-hexa-1,3,5-trienyl]carbazol-3-yl]hepta-1,3,5-trien-2-yl]anilino]phenyl]methyl]naphthalen-1-yl]benzenecarboximidamide;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[[3-[2-[(3Z,5E)-5-[9-[(1Z,3Z)-hexa-1,3,5-trienyl]carbazol-3-yl]hepta-1,3,5-trien-2-yl]anilino]phenyl]methyl]naphthalen-1-yl]benzenecarboximidamide;prop-1-ene?
The IUPAC name of N'-[2-[[3-[2-[(3Z,5E)-5-[9-[(1Z,3Z)-hexa-1,3,5-trienyl]carbazol-3-yl]hepta-1,3,5-trien-2-yl]anilino]phenyl]methyl]naphthalen-1-yl]benzenecarboximidamide;prop-1-ene (CID 144780599) is N'-[2-[[3-[2-[(3Z,5E)-5-[9-[(1Z,3Z)-hexa-1,3,5-trienyl]carbazol-3-yl]hepta-1,3,5-trien-2-yl]anilino]phenyl]methyl]naphthalen-1-yl]benzenecarboximidamide;prop-1-ene.
What is the SMILES notation for N'-[2-[[3-[2-[(3Z,5E)-5-[9-[(1Z,3Z)-hexa-1,3,5-trienyl]carbazol-3-yl]hepta-1,3,5-trien-2-yl]anilino]phenyl]methyl]naphthalen-1-yl]benzenecarboximidamide;prop-1-ene?
The canonical SMILES for N'-[2-[[3-[2-[(3Z,5E)-5-[9-[(1Z,3Z)-hexa-1,3,5-trienyl]carbazol-3-yl]hepta-1,3,5-trien-2-yl]anilino]phenyl]methyl]naphthalen-1-yl]benzenecarboximidamide;prop-1-ene is C=C/C=C\C=C/n1c2ccccc2c2cc(C(/C=C\C(=C)c3ccccc3Nc3cccc(Cc4ccc5ccccc5c4/N=C(\N)c4ccccc4)c3)=C/C)ccc21.C=CC.
What is the InChIKey of N'-[2-[[3-[2-[(3Z,5E)-5-[9-[(1Z,3Z)-hexa-1,3,5-trienyl]carbazol-3-yl]hepta-1,3,5-trien-2-yl]anilino]phenyl]methyl]naphthalen-1-yl]benzenecarboximidamide;prop-1-ene?
The InChIKey is XWOJTBSBJWLBMU-VYEVWZOLSA-N. The full InChI is InChI=1S/C55H46N4.C3H6/c1-4-6-7-17-35-59-52-28-16-14-26-49(52)50-38-44(33-34-53(50)59)41(5-2)30-29-39(3)47-24-13-15-27-51(47)57-46-23-18-19-40(37-46)36-45-32-31-42-20-11-12-25-48(42)54(45)58-55(56)43-21-9-8-10-22-43;1-3-2/h4-35,37-38,57H,1,3,36H2,2H3,(H2,56,58);3H,1H2,2H3/b7-6-,30-29-,35-17-,41-5+;.
What are the key properties of N'-[2-[[3-[2-[(3Z,5E)-5-[9-[(1Z,3Z)-hexa-1,3,5-trienyl]carbazol-3-yl]hepta-1,3,5-trien-2-yl]anilino]phenyl]methyl]naphthalen-1-yl]benzenecarboximidamide;prop-1-ene?
N'-[2-[[3-[2-[(3Z,5E)-5-[9-[(1Z,3Z)-hexa-1,3,5-trienyl]carbazol-3-yl]hepta-1,3,5-trien-2-yl]anilino]phenyl]methyl]naphthalen-1-yl]benzenecarboximidamide;prop-1-ene has a molecular weight of 805.08 g/mol, XLogP of 15.40, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[3-[2-[(3Z,5E)-5-[9-[(1Z,3Z)-hexa-1,3,5-trienyl]carbazol-3-yl]hepta-1,3,5-trien-2-yl]anilino]phenyl]methyl]naphthalen-1-yl]benzenecarboximidamide;prop-1-ene is sourced from PubChem (CID 144780599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).