N-[(E)-cyclopenta-1,3-dien-1-ylmethylideneamino]-3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzamide

C97H84N2O13 — CID 177456337

IUPACN-[(E)-cyclopenta-1,3-dien-1-ylmethylideneamino]-3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzamide
SMILESO=C(N/N=C/C1=CC=CC1)c1cc(OCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)c(OCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)c(OCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)c1
InChIInChI=1S/C97H84N2O13/c100-97(99-98-58-71-30-28-29-31-71)84-56-91(107-68-81-50-85(101-59-72-32-10-1-11-33-72)93(109-65-78-44-22-7-23-45-78)86(51-81)102-60-73-34-12-2-13-35-73)96(112-70-83-54-89(105-63-76-40-18-5-19-41-76)95(111-67-80-48-26-9-27-49-80)90(55-83)106-64-77-42-20-6-21-43-77)92(57-84)108-69-82-52-87(103-61-74-36-14-3-15-37-74)94(110-66-79-46-24-8-25-47-79)88(53-82)104-62-75-38-16-4-17-39-75/h1-30,32-58H,31,59-70H2,(H,99,100)/b98-58+
InChIKeyRSAYFVYWGHUDBB-GHXIQJGKSA-N
MW1485.74 g/mol
LogP21.24
Rot. Bonds39

About N-[(E)-cyclopenta-1,3-dien-1-ylmethylideneamino]-3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzamide

N-[(E)-cyclopenta-1,3-dien-1-ylmethylideneamino]-3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzamide (PubChem CID 177456337) has the molecular formula C97H84N2O13 and a molecular weight of 1485.74 g/mol. Its IUPAC name is N-[(E)-cyclopenta-1,3-dien-1-ylmethylideneamino]-3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzamide.

Molecular Properties

Compound NameN-[(E)-cyclopenta-1,3-dien-1-ylmethylideneamino]-3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzamide
PubChem CID177456337
Molecular FormulaC97H84N2O13
Molecular Weight1485.74 g/mol
Exact Mass1484.60
IUPAC NameN-[(E)-cyclopenta-1,3-dien-1-ylmethylideneamino]-3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzamide
SMILESO=C(N/N=C/C1=CC=CC1)c1cc(OCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)c(OCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)c(OCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)c1
InChIInChI=1S/C97H84N2O13/c100-97(99-98-58-71-30-28-29-31-71)84-56-91(107-68-81-50-85(101-59-72-32-10-1-11-33-72)93(109-65-78-44-22-7-23-45-78)86(51-81)102-60-73-34-12-2-13-35-73)96(112-70-83-54-89(105-63-76-40-18-5-19-41-76)95(111-67-80-48-26-9-27-49-80)90(55-83)106-64-77-42-20-6-21-43-77)92(57-84)108-69-82-52-87(103-61-74-36-14-3-15-37-74)94(110-66-79-46-24-8-25-47-79)88(53-82)104-62-75-38-16-4-17-39-75/h1-30,32-58H,31,59-70H2,(H,99,100)/b98-58+
InChIKeyRSAYFVYWGHUDBB-GHXIQJGKSA-N
XLogP21.24
TPSA152.22 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds39
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001485.74
LogP ≤ 521.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(benzylideneamino)-3,4,5-tris(phenylmethoxy)benzamide
CID 4523906
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3,4,5-tris(phenylmethoxy)benzamide
CID 136899957
3,4,5-trimethoxy-N-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 42991313
N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126319894
N-[(E)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126312478
N-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148647
N-[(E)-cyclopenta-1,3-dien-1-ylmethylideneamino]furan-2-carboxamide
CID 177440990
3-ethoxy-4-methoxy-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 126322287
4-(butanoylamino)-N-[(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 3372714
3-ethoxy-N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 126320551
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126324291
N-[(E)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126331789

Frequently Asked Questions

What is the IUPAC name of N-[(E)-cyclopenta-1,3-dien-1-ylmethylideneamino]-3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzamide?
The IUPAC name of N-[(E)-cyclopenta-1,3-dien-1-ylmethylideneamino]-3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzamide (CID 177456337) is N-[(E)-cyclopenta-1,3-dien-1-ylmethylideneamino]-3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzamide.
What is the SMILES notation for N-[(E)-cyclopenta-1,3-dien-1-ylmethylideneamino]-3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzamide?
The canonical SMILES for N-[(E)-cyclopenta-1,3-dien-1-ylmethylideneamino]-3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzamide is O=C(N/N=C/C1=CC=CC1)c1cc(OCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)c(OCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)c(OCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)c1.
What is the InChIKey of N-[(E)-cyclopenta-1,3-dien-1-ylmethylideneamino]-3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzamide?
The InChIKey is RSAYFVYWGHUDBB-GHXIQJGKSA-N. The full InChI is InChI=1S/C97H84N2O13/c100-97(99-98-58-71-30-28-29-31-71)84-56-91(107-68-81-50-85(101-59-72-32-10-1-11-33-72)93(109-65-78-44-22-7-23-45-78)86(51-81)102-60-73-34-12-2-13-35-73)96(112-70-83-54-89(105-63-76-40-18-5-19-41-76)95(111-67-80-48-26-9-27-49-80)90(55-83)106-64-77-42-20-6-21-43-77)92(57-84)108-69-82-52-87(103-61-74-36-14-3-15-37-74)94(110-66-79-46-24-8-25-47-79)88(53-82)104-62-75-38-16-4-17-39-75/h1-30,32-58H,31,59-70H2,(H,99,100)/b98-58+.
What are the key properties of N-[(E)-cyclopenta-1,3-dien-1-ylmethylideneamino]-3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzamide?
N-[(E)-cyclopenta-1,3-dien-1-ylmethylideneamino]-3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzamide has a molecular weight of 1485.74 g/mol, XLogP of 21.24, 39 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-cyclopenta-1,3-dien-1-ylmethylideneamino]-3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzamide is sourced from PubChem (CID 177456337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).