(E)-3-[3-(7,8-dihydrophenanthren-3-yl)-5-(1H-indol-5-yl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine

C46H36N2 — CID 155180515

IUPAC(E)-3-[3-(7,8-dihydrophenanthren-3-yl)-5-(1H-indol-5-yl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine
SMILESC=C(/N=C(/C=C(\C)c1cc(-c2ccc3[nH]ccc3c2)cc(-c2ccc3ccc4c(c3c2)C=CCC4)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C46H36N2/c1-31(25-46(36-14-7-4-8-15-36)48-32(2)33-11-5-3-6-12-33)40-27-41(37-21-22-45-39(26-37)23-24-47-45)29-42(28-40)38-20-19-35-18-17-34-13-9-10-16-43(34)44(35)30-38/h3-8,10-12,14-30,47H,2,9,13H2,1H3/b31-25+,48-46-
InChIKeyPMXCKBXNIODTCD-WYUNGLGLSA-N
MW616.81 g/mol
LogP12.18
Rot. Bonds7

About (E)-3-[3-(7,8-dihydrophenanthren-3-yl)-5-(1H-indol-5-yl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine

(E)-3-[3-(7,8-dihydrophenanthren-3-yl)-5-(1H-indol-5-yl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine (PubChem CID 155180515) has the molecular formula C46H36N2 and a molecular weight of 616.81 g/mol. Its IUPAC name is (E)-3-[3-(7,8-dihydrophenanthren-3-yl)-5-(1H-indol-5-yl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine.

Molecular Properties

Compound Name(E)-3-[3-(7,8-dihydrophenanthren-3-yl)-5-(1H-indol-5-yl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine
PubChem CID155180515
Molecular FormulaC46H36N2
Molecular Weight616.81 g/mol
Exact Mass616.29
IUPAC Name(E)-3-[3-(7,8-dihydrophenanthren-3-yl)-5-(1H-indol-5-yl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine
SMILESC=C(/N=C(/C=C(\C)c1cc(-c2ccc3[nH]ccc3c2)cc(-c2ccc3ccc4c(c3c2)C=CCC4)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C46H36N2/c1-31(25-46(36-14-7-4-8-15-36)48-32(2)33-11-5-3-6-12-33)40-27-41(37-21-22-45-39(26-37)23-24-47-45)29-42(28-40)38-20-19-35-18-17-34-13-9-10-16-43(34)44(35)30-38/h3-8,10-12,14-30,47H,2,9,13H2,1H3/b31-25+,48-46-
InChIKeyPMXCKBXNIODTCD-WYUNGLGLSA-N
XLogP12.18
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 512.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(7,8-dihydrophenanthren-3-yl)-5-(1H-indol-5-yl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine?
The IUPAC name of (E)-3-[3-(7,8-dihydrophenanthren-3-yl)-5-(1H-indol-5-yl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine (CID 155180515) is (E)-3-[3-(7,8-dihydrophenanthren-3-yl)-5-(1H-indol-5-yl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine.
What is the SMILES notation for (E)-3-[3-(7,8-dihydrophenanthren-3-yl)-5-(1H-indol-5-yl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine?
The canonical SMILES for (E)-3-[3-(7,8-dihydrophenanthren-3-yl)-5-(1H-indol-5-yl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine is C=C(/N=C(/C=C(\C)c1cc(-c2ccc3[nH]ccc3c2)cc(-c2ccc3ccc4c(c3c2)C=CCC4)c1)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-3-[3-(7,8-dihydrophenanthren-3-yl)-5-(1H-indol-5-yl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine?
The InChIKey is PMXCKBXNIODTCD-WYUNGLGLSA-N. The full InChI is InChI=1S/C46H36N2/c1-31(25-46(36-14-7-4-8-15-36)48-32(2)33-11-5-3-6-12-33)40-27-41(37-21-22-45-39(26-37)23-24-47-45)29-42(28-40)38-20-19-35-18-17-34-13-9-10-16-43(34)44(35)30-38/h3-8,10-12,14-30,47H,2,9,13H2,1H3/b31-25+,48-46-.
What are the key properties of (E)-3-[3-(7,8-dihydrophenanthren-3-yl)-5-(1H-indol-5-yl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine?
(E)-3-[3-(7,8-dihydrophenanthren-3-yl)-5-(1H-indol-5-yl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine has a molecular weight of 616.81 g/mol, XLogP of 12.18, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(7,8-dihydrophenanthren-3-yl)-5-(1H-indol-5-yl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine is sourced from PubChem (CID 155180515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).