1,5-bis(benzhydrylideneamino)-2,4-bis(1,3-dihydroisoindol-2-yl)pentan-3-one

C47H42N4O — CID 151838112

IUPAC1,5-bis(benzhydrylideneamino)-2,4-bis(1,3-dihydroisoindol-2-yl)pentan-3-one
SMILESO=C(C(CN=C(c1ccccc1)c1ccccc1)N1Cc2ccccc2C1)C(CN=C(c1ccccc1)c1ccccc1)N1Cc2ccccc2C1
InChIInChI=1S/C47H42N4O/c52-47(43(50-31-39-25-13-14-26-40(39)32-50)29-48-45(35-17-5-1-6-18-35)36-19-7-2-8-20-36)44(51-33-41-27-15-16-28-42(41)34-51)30-49-46(37-21-9-3-10-22-37)38-23-11-4-12-24-38/h1-28,43-44H,29-34H2
InChIKeySGBYOJCYJRIVMF-UHFFFAOYSA-N
MW678.88 g/mol
LogP8.40
Rot. Bonds12

About 1,5-bis(benzhydrylideneamino)-2,4-bis(1,3-dihydroisoindol-2-yl)pentan-3-one

1,5-bis(benzhydrylideneamino)-2,4-bis(1,3-dihydroisoindol-2-yl)pentan-3-one (PubChem CID 151838112) has the molecular formula C47H42N4O and a molecular weight of 678.88 g/mol. Its IUPAC name is 1,5-bis(benzhydrylideneamino)-2,4-bis(1,3-dihydroisoindol-2-yl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(benzhydrylideneamino)-2,4-bis(1,3-dihydroisoindol-2-yl)pentan-3-one
PubChem CID151838112
Molecular FormulaC47H42N4O
Molecular Weight678.88 g/mol
Exact Mass678.34
IUPAC Name1,5-bis(benzhydrylideneamino)-2,4-bis(1,3-dihydroisoindol-2-yl)pentan-3-one
SMILESO=C(C(CN=C(c1ccccc1)c1ccccc1)N1Cc2ccccc2C1)C(CN=C(c1ccccc1)c1ccccc1)N1Cc2ccccc2C1
InChIInChI=1S/C47H42N4O/c52-47(43(50-31-39-25-13-14-26-40(39)32-50)29-48-45(35-17-5-1-6-18-35)36-19-7-2-8-20-36)44(51-33-41-27-15-16-28-42(41)34-51)30-49-46(37-21-9-3-10-22-37)38-23-11-4-12-24-38/h1-28,43-44H,29-34H2
InChIKeySGBYOJCYJRIVMF-UHFFFAOYSA-N
XLogP8.40
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.88
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dihydroisoindol-2-yl)butanoic acid
CID 60727432
2-(1,3-dihydroisoindol-2-yl)pentanedioic acid
CID 4887676
2-(benzhydrylideneamino)acetic acid
CID 118304722
N-(2,2-dimethoxyethyl)-1,1-diphenylmethanimine
CID 155675021
1-(1,3-dihydroisoindol-2-yl)propan-1-ol
CID 145041620
methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate
CID 113246431
1,4-dihydro-2,3-benzoxazin-3-yl(phenyl)methanone
CID 146132062
N-(1,3-dihydroisoindol-2-yl)benzamide
CID 3118896
ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate
CID 62206095
2-(benzhydrylideneamino)butanedioic acid
CID 87406394
4-(1,3-dihydroisoindol-2-yl)-2-(methylamino)butanoic acid
CID 63055046
2-(1,3-dihydroisoindol-2-yl)-2-phenylacetohydrazide
CID 63572788

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(benzhydrylideneamino)-2,4-bis(1,3-dihydroisoindol-2-yl)pentan-3-one?
The IUPAC name of 1,5-bis(benzhydrylideneamino)-2,4-bis(1,3-dihydroisoindol-2-yl)pentan-3-one (CID 151838112) is 1,5-bis(benzhydrylideneamino)-2,4-bis(1,3-dihydroisoindol-2-yl)pentan-3-one.
What is the SMILES notation for 1,5-bis(benzhydrylideneamino)-2,4-bis(1,3-dihydroisoindol-2-yl)pentan-3-one?
The canonical SMILES for 1,5-bis(benzhydrylideneamino)-2,4-bis(1,3-dihydroisoindol-2-yl)pentan-3-one is O=C(C(CN=C(c1ccccc1)c1ccccc1)N1Cc2ccccc2C1)C(CN=C(c1ccccc1)c1ccccc1)N1Cc2ccccc2C1.
What is the InChIKey of 1,5-bis(benzhydrylideneamino)-2,4-bis(1,3-dihydroisoindol-2-yl)pentan-3-one?
The InChIKey is SGBYOJCYJRIVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N4O/c52-47(43(50-31-39-25-13-14-26-40(39)32-50)29-48-45(35-17-5-1-6-18-35)36-19-7-2-8-20-36)44(51-33-41-27-15-16-28-42(41)34-51)30-49-46(37-21-9-3-10-22-37)38-23-11-4-12-24-38/h1-28,43-44H,29-34H2.
What are the key properties of 1,5-bis(benzhydrylideneamino)-2,4-bis(1,3-dihydroisoindol-2-yl)pentan-3-one?
1,5-bis(benzhydrylideneamino)-2,4-bis(1,3-dihydroisoindol-2-yl)pentan-3-one has a molecular weight of 678.88 g/mol, XLogP of 8.40, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(benzhydrylideneamino)-2,4-bis(1,3-dihydroisoindol-2-yl)pentan-3-one is sourced from PubChem (CID 151838112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).