N'-[[1-(4-phenylphenyl)ethylamino]-(3,4,5-trihydroxy-2,6-dimethylphenyl)methyl]-7,8-dihydrochrysene-3-carboximidamide

C42H39N3O3 — CID 174102956

IUPACN'-[[1-(4-phenylphenyl)ethylamino]-(3,4,5-trihydroxy-2,6-dimethylphenyl)methyl]-7,8-dihydrochrysene-3-carboximidamide
SMILESCc1c(O)c(O)c(O)c(C)c1C(N=C(N)c1ccc2ccc3c4c(ccc3c2c1)CCC=C4)NC(C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C42H39N3O3/c1-24-37(25(2)39(47)40(48)38(24)46)42(44-26(3)27-13-15-29(16-14-27)28-9-5-4-6-10-28)45-41(43)32-18-17-31-20-21-34-33-12-8-7-11-30(33)19-22-35(34)36(31)23-32/h4-6,8-10,12-23,26,42,44,46-48H,7,11H2,1-3H3,(H2,43,45)
InChIKeyJSLIDKAQYZTQNS-UHFFFAOYSA-N
MW633.79 g/mol
LogP9.11
Rot. Bonds7

About N'-[[1-(4-phenylphenyl)ethylamino]-(3,4,5-trihydroxy-2,6-dimethylphenyl)methyl]-7,8-dihydrochrysene-3-carboximidamide

N'-[[1-(4-phenylphenyl)ethylamino]-(3,4,5-trihydroxy-2,6-dimethylphenyl)methyl]-7,8-dihydrochrysene-3-carboximidamide (PubChem CID 174102956) has the molecular formula C42H39N3O3 and a molecular weight of 633.79 g/mol. Its IUPAC name is N'-[[1-(4-phenylphenyl)ethylamino]-(3,4,5-trihydroxy-2,6-dimethylphenyl)methyl]-7,8-dihydrochrysene-3-carboximidamide.

Molecular Properties

Compound NameN'-[[1-(4-phenylphenyl)ethylamino]-(3,4,5-trihydroxy-2,6-dimethylphenyl)methyl]-7,8-dihydrochrysene-3-carboximidamide
PubChem CID174102956
Molecular FormulaC42H39N3O3
Molecular Weight633.79 g/mol
Exact Mass633.30
IUPAC NameN'-[[1-(4-phenylphenyl)ethylamino]-(3,4,5-trihydroxy-2,6-dimethylphenyl)methyl]-7,8-dihydrochrysene-3-carboximidamide
SMILESCc1c(O)c(O)c(O)c(C)c1C(N=C(N)c1ccc2ccc3c4c(ccc3c2c1)CCC=C4)NC(C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C42H39N3O3/c1-24-37(25(2)39(47)40(48)38(24)46)42(44-26(3)27-13-15-29(16-14-27)28-9-5-4-6-10-28)45-41(43)32-18-17-31-20-21-34-33-12-8-7-11-30(33)19-22-35(34)36(31)23-32/h4-6,8-10,12-23,26,42,44,46-48H,7,11H2,1-3H3,(H2,43,45)
InChIKeyJSLIDKAQYZTQNS-UHFFFAOYSA-N
XLogP9.11
TPSA111.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.79
LogP ≤ 59.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[1-(4-phenylphenyl)ethylamino]-(3,4,5-trihydroxy-2,6-dimethylphenyl)methyl]-7,8-dihydrochrysene-3-carboximidamide?
The IUPAC name of N'-[[1-(4-phenylphenyl)ethylamino]-(3,4,5-trihydroxy-2,6-dimethylphenyl)methyl]-7,8-dihydrochrysene-3-carboximidamide (CID 174102956) is N'-[[1-(4-phenylphenyl)ethylamino]-(3,4,5-trihydroxy-2,6-dimethylphenyl)methyl]-7,8-dihydrochrysene-3-carboximidamide.
What is the SMILES notation for N'-[[1-(4-phenylphenyl)ethylamino]-(3,4,5-trihydroxy-2,6-dimethylphenyl)methyl]-7,8-dihydrochrysene-3-carboximidamide?
The canonical SMILES for N'-[[1-(4-phenylphenyl)ethylamino]-(3,4,5-trihydroxy-2,6-dimethylphenyl)methyl]-7,8-dihydrochrysene-3-carboximidamide is Cc1c(O)c(O)c(O)c(C)c1C(N=C(N)c1ccc2ccc3c4c(ccc3c2c1)CCC=C4)NC(C)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N'-[[1-(4-phenylphenyl)ethylamino]-(3,4,5-trihydroxy-2,6-dimethylphenyl)methyl]-7,8-dihydrochrysene-3-carboximidamide?
The InChIKey is JSLIDKAQYZTQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N3O3/c1-24-37(25(2)39(47)40(48)38(24)46)42(44-26(3)27-13-15-29(16-14-27)28-9-5-4-6-10-28)45-41(43)32-18-17-31-20-21-34-33-12-8-7-11-30(33)19-22-35(34)36(31)23-32/h4-6,8-10,12-23,26,42,44,46-48H,7,11H2,1-3H3,(H2,43,45).
What are the key properties of N'-[[1-(4-phenylphenyl)ethylamino]-(3,4,5-trihydroxy-2,6-dimethylphenyl)methyl]-7,8-dihydrochrysene-3-carboximidamide?
N'-[[1-(4-phenylphenyl)ethylamino]-(3,4,5-trihydroxy-2,6-dimethylphenyl)methyl]-7,8-dihydrochrysene-3-carboximidamide has a molecular weight of 633.79 g/mol, XLogP of 9.11, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(4-phenylphenyl)ethylamino]-(3,4,5-trihydroxy-2,6-dimethylphenyl)methyl]-7,8-dihydrochrysene-3-carboximidamide is sourced from PubChem (CID 174102956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).