1-N-(2,5-diphenylphenyl)-2-N-[1-[1-ethenyl-4-[(Z)-3-methylidenehept-4-enyl]-6-propan-2-yl-3,4-dihydroisoquinolin-3-yl]ethenyl]-2-N-methylbenzene-1,2-diamine

C49H51N3 — CID 166972690

IUPAC1-N-(2,5-diphenylphenyl)-2-N-[1-[1-ethenyl-4-[(Z)-3-methylidenehept-4-enyl]-6-propan-2-yl-3,4-dihydroisoquinolin-3-yl]ethenyl]-2-N-methylbenzene-1,2-diamine
SMILESC=CC1=NC(C(=C)N(C)c2ccccc2Nc2cc(-c3ccccc3)ccc2-c2ccccc2)C(CCC(=C)/C=C\CC)c2cc(C(C)C)ccc21
InChIInChI=1S/C49H51N3/c1-8-10-19-35(5)26-29-43-44-32-39(34(3)4)27-31-42(44)45(9-2)51-49(43)36(6)52(7)48-25-18-17-24-46(48)50-47-33-40(37-20-13-11-14-21-37)28-30-41(47)38-22-15-12-16-23-38/h9-25,27-28,30-34,43,49-50H,2,5-6,8,26,29H2,1,3-4,7H3/b19-10-
InChIKeyRVRZWHVEVMZWAN-GRSHGNNSSA-N
MW681.97 g/mol
LogP13.28
Rot. Bonds14

About 1-N-(2,5-diphenylphenyl)-2-N-[1-[1-ethenyl-4-[(Z)-3-methylidenehept-4-enyl]-6-propan-2-yl-3,4-dihydroisoquinolin-3-yl]ethenyl]-2-N-methylbenzene-1,2-diamine

1-N-(2,5-diphenylphenyl)-2-N-[1-[1-ethenyl-4-[(Z)-3-methylidenehept-4-enyl]-6-propan-2-yl-3,4-dihydroisoquinolin-3-yl]ethenyl]-2-N-methylbenzene-1,2-diamine (PubChem CID 166972690) has the molecular formula C49H51N3 and a molecular weight of 681.97 g/mol. Its IUPAC name is 1-N-(2,5-diphenylphenyl)-2-N-[1-[1-ethenyl-4-[(Z)-3-methylidenehept-4-enyl]-6-propan-2-yl-3,4-dihydroisoquinolin-3-yl]ethenyl]-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2,5-diphenylphenyl)-2-N-[1-[1-ethenyl-4-[(Z)-3-methylidenehept-4-enyl]-6-propan-2-yl-3,4-dihydroisoquinolin-3-yl]ethenyl]-2-N-methylbenzene-1,2-diamine
PubChem CID166972690
Molecular FormulaC49H51N3
Molecular Weight681.97 g/mol
Exact Mass681.41
IUPAC Name1-N-(2,5-diphenylphenyl)-2-N-[1-[1-ethenyl-4-[(Z)-3-methylidenehept-4-enyl]-6-propan-2-yl-3,4-dihydroisoquinolin-3-yl]ethenyl]-2-N-methylbenzene-1,2-diamine
SMILESC=CC1=NC(C(=C)N(C)c2ccccc2Nc2cc(-c3ccccc3)ccc2-c2ccccc2)C(CCC(=C)/C=C\CC)c2cc(C(C)C)ccc21
InChIInChI=1S/C49H51N3/c1-8-10-19-35(5)26-29-43-44-32-39(34(3)4)27-31-42(44)45(9-2)51-49(43)36(6)52(7)48-25-18-17-24-46(48)50-47-33-40(37-20-13-11-14-21-37)28-30-41(47)38-22-15-12-16-23-38/h9-25,27-28,30-34,43,49-50H,2,5-6,8,26,29H2,1,3-4,7H3/b19-10-
InChIKeyRVRZWHVEVMZWAN-GRSHGNNSSA-N
XLogP13.28
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.97
LogP ≤ 513.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2,5-diphenylphenyl)-2-N-[1-[1-ethenyl-4-[(Z)-3-methylidenehept-4-enyl]-6-propan-2-yl-3,4-dihydroisoquinolin-3-yl]ethenyl]-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-(2,5-diphenylphenyl)-2-N-[1-[1-ethenyl-4-[(Z)-3-methylidenehept-4-enyl]-6-propan-2-yl-3,4-dihydroisoquinolin-3-yl]ethenyl]-2-N-methylbenzene-1,2-diamine (CID 166972690) is 1-N-(2,5-diphenylphenyl)-2-N-[1-[1-ethenyl-4-[(Z)-3-methylidenehept-4-enyl]-6-propan-2-yl-3,4-dihydroisoquinolin-3-yl]ethenyl]-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2,5-diphenylphenyl)-2-N-[1-[1-ethenyl-4-[(Z)-3-methylidenehept-4-enyl]-6-propan-2-yl-3,4-dihydroisoquinolin-3-yl]ethenyl]-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(2,5-diphenylphenyl)-2-N-[1-[1-ethenyl-4-[(Z)-3-methylidenehept-4-enyl]-6-propan-2-yl-3,4-dihydroisoquinolin-3-yl]ethenyl]-2-N-methylbenzene-1,2-diamine is C=CC1=NC(C(=C)N(C)c2ccccc2Nc2cc(-c3ccccc3)ccc2-c2ccccc2)C(CCC(=C)/C=C\CC)c2cc(C(C)C)ccc21.
What is the InChIKey of 1-N-(2,5-diphenylphenyl)-2-N-[1-[1-ethenyl-4-[(Z)-3-methylidenehept-4-enyl]-6-propan-2-yl-3,4-dihydroisoquinolin-3-yl]ethenyl]-2-N-methylbenzene-1,2-diamine?
The InChIKey is RVRZWHVEVMZWAN-GRSHGNNSSA-N. The full InChI is InChI=1S/C49H51N3/c1-8-10-19-35(5)26-29-43-44-32-39(34(3)4)27-31-42(44)45(9-2)51-49(43)36(6)52(7)48-25-18-17-24-46(48)50-47-33-40(37-20-13-11-14-21-37)28-30-41(47)38-22-15-12-16-23-38/h9-25,27-28,30-34,43,49-50H,2,5-6,8,26,29H2,1,3-4,7H3/b19-10-.
What are the key properties of 1-N-(2,5-diphenylphenyl)-2-N-[1-[1-ethenyl-4-[(Z)-3-methylidenehept-4-enyl]-6-propan-2-yl-3,4-dihydroisoquinolin-3-yl]ethenyl]-2-N-methylbenzene-1,2-diamine?
1-N-(2,5-diphenylphenyl)-2-N-[1-[1-ethenyl-4-[(Z)-3-methylidenehept-4-enyl]-6-propan-2-yl-3,4-dihydroisoquinolin-3-yl]ethenyl]-2-N-methylbenzene-1,2-diamine has a molecular weight of 681.97 g/mol, XLogP of 13.28, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,5-diphenylphenyl)-2-N-[1-[1-ethenyl-4-[(Z)-3-methylidenehept-4-enyl]-6-propan-2-yl-3,4-dihydroisoquinolin-3-yl]ethenyl]-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 166972690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).