bromomethane;(E)-2-(5-bromo-2-methylphenyl)-N-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]-4-methylhex-2-en-1-imine

C38H34Br2N4 — CID 143655513

IUPACbromomethane;(E)-2-(5-bromo-2-methylphenyl)-N-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]-4-methylhex-2-en-1-imine
SMILESCBr.CCC(C)/C=C(/C=N/c1ccc2c(c1)c1ccccc1c1nc(-c3c[nH]c4ccccc34)[nH]c21)c1cc(Br)ccc1C
InChIInChI=1S/C37H31BrN4.CH3Br/c1-4-22(2)17-24(31-18-25(38)14-13-23(31)3)20-39-26-15-16-30-32(19-26)27-9-5-6-11-29(27)35-36(30)42-37(41-35)33-21-40-34-12-8-7-10-28(33)34;1-2/h5-22,40H,4H2,1-3H3,(H,41,42);1H3/b24-17-,39-20+;
InChIKeyIUEAWIAWVVFWTJ-LUGJQJFISA-N
MW706.53 g/mol
LogP11.93
Rot. Bonds6

About bromomethane;(E)-2-(5-bromo-2-methylphenyl)-N-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]-4-methylhex-2-en-1-imine

bromomethane;(E)-2-(5-bromo-2-methylphenyl)-N-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]-4-methylhex-2-en-1-imine (PubChem CID 143655513) has the molecular formula C38H34Br2N4 and a molecular weight of 706.53 g/mol. Its IUPAC name is bromomethane;(E)-2-(5-bromo-2-methylphenyl)-N-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]-4-methylhex-2-en-1-imine.

Molecular Properties

Compound Namebromomethane;(E)-2-(5-bromo-2-methylphenyl)-N-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]-4-methylhex-2-en-1-imine
PubChem CID143655513
Molecular FormulaC38H34Br2N4
Molecular Weight706.53 g/mol
Exact Mass704.12
IUPAC Namebromomethane;(E)-2-(5-bromo-2-methylphenyl)-N-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]-4-methylhex-2-en-1-imine
SMILESCBr.CCC(C)/C=C(/C=N/c1ccc2c(c1)c1ccccc1c1nc(-c3c[nH]c4ccccc34)[nH]c21)c1cc(Br)ccc1C
InChIInChI=1S/C37H31BrN4.CH3Br/c1-4-22(2)17-24(31-18-25(38)14-13-23(31)3)20-39-26-15-16-30-32(19-26)27-9-5-6-11-29(27)35-36(30)42-37(41-35)33-21-40-34-12-8-7-10-28(33)34;1-2/h5-22,40H,4H2,1-3H3,(H,41,42);1H3/b24-17-,39-20+;
InChIKeyIUEAWIAWVVFWTJ-LUGJQJFISA-N
XLogP11.93
TPSA56.83 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.53
LogP ≤ 511.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 bromomethane;(E)-2-(5-bromo-2-methylphenyl)-N-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]-4-methylhex-2-en-1-imine?
The IUPAC name of bromomethane;(E)-2-(5-bromo-2-methylphenyl)-N-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]-4-methylhex-2-en-1-imine (CID 143655513) is bromomethane;(E)-2-(5-bromo-2-methylphenyl)-N-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]-4-methylhex-2-en-1-imine.
What is the SMILES notation for bromomethane;(E)-2-(5-bromo-2-methylphenyl)-N-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]-4-methylhex-2-en-1-imine?
The canonical SMILES for bromomethane;(E)-2-(5-bromo-2-methylphenyl)-N-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]-4-methylhex-2-en-1-imine is CBr.CCC(C)/C=C(/C=N/c1ccc2c(c1)c1ccccc1c1nc(-c3c[nH]c4ccccc34)[nH]c21)c1cc(Br)ccc1C.
What is the InChIKey of bromomethane;(E)-2-(5-bromo-2-methylphenyl)-N-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]-4-methylhex-2-en-1-imine?
The InChIKey is IUEAWIAWVVFWTJ-LUGJQJFISA-N. The full InChI is InChI=1S/C37H31BrN4.CH3Br/c1-4-22(2)17-24(31-18-25(38)14-13-23(31)3)20-39-26-15-16-30-32(19-26)27-9-5-6-11-29(27)35-36(30)42-37(41-35)33-21-40-34-12-8-7-10-28(33)34;1-2/h5-22,40H,4H2,1-3H3,(H,41,42);1H3/b24-17-,39-20+;.
What are the key properties of bromomethane;(E)-2-(5-bromo-2-methylphenyl)-N-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]-4-methylhex-2-en-1-imine?
bromomethane;(E)-2-(5-bromo-2-methylphenyl)-N-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]-4-methylhex-2-en-1-imine has a molecular weight of 706.53 g/mol, XLogP of 11.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;(E)-2-(5-bromo-2-methylphenyl)-N-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]-4-methylhex-2-en-1-imine is sourced from PubChem (CID 143655513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).