1-[6-(2,3-dihydroindol-1-yl)-9-[1-(2-ethylphenyl)prop-1-enyl]-10-naphthalen-1-ylanthracen-2-yl]-2,3-dihydroindole

C51H42N2 — CID 91484259

IUPAC1-[6-(2,3-dihydroindol-1-yl)-9-[1-(2-ethylphenyl)prop-1-enyl]-10-naphthalen-1-ylanthracen-2-yl]-2,3-dihydroindole
SMILESCC=C(c1ccccc1CC)c1c2cc(N3CCc4ccccc43)ccc2c(-c2cccc3ccccc23)c2cc(N3CCc4ccccc43)ccc12
InChIInChI=1S/C51H42N2/c1-3-34-14-5-9-19-41(34)40(4-2)50-44-26-24-39(53-31-29-37-17-8-12-23-49(37)53)33-47(44)51(43-21-13-18-35-15-6-10-20-42(35)43)45-27-25-38(32-46(45)50)52-30-28-36-16-7-11-22-48(36)52/h4-27,32-33H,3,28-31H2,1-2H3
InChIKeyHIITWBXAGGXVQL-UHFFFAOYSA-N
MW682.91 g/mol
LogP13.22
Rot. Bonds6

About 1-[6-(2,3-dihydroindol-1-yl)-9-[1-(2-ethylphenyl)prop-1-enyl]-10-naphthalen-1-ylanthracen-2-yl]-2,3-dihydroindole

1-[6-(2,3-dihydroindol-1-yl)-9-[1-(2-ethylphenyl)prop-1-enyl]-10-naphthalen-1-ylanthracen-2-yl]-2,3-dihydroindole (PubChem CID 91484259) has the molecular formula C51H42N2 and a molecular weight of 682.91 g/mol. Its IUPAC name is 1-[6-(2,3-dihydroindol-1-yl)-9-[1-(2-ethylphenyl)prop-1-enyl]-10-naphthalen-1-ylanthracen-2-yl]-2,3-dihydroindole.

Molecular Properties

Compound Name1-[6-(2,3-dihydroindol-1-yl)-9-[1-(2-ethylphenyl)prop-1-enyl]-10-naphthalen-1-ylanthracen-2-yl]-2,3-dihydroindole
PubChem CID91484259
Molecular FormulaC51H42N2
Molecular Weight682.91 g/mol
Exact Mass682.33
IUPAC Name1-[6-(2,3-dihydroindol-1-yl)-9-[1-(2-ethylphenyl)prop-1-enyl]-10-naphthalen-1-ylanthracen-2-yl]-2,3-dihydroindole
SMILESCC=C(c1ccccc1CC)c1c2cc(N3CCc4ccccc43)ccc2c(-c2cccc3ccccc23)c2cc(N3CCc4ccccc43)ccc12
InChIInChI=1S/C51H42N2/c1-3-34-14-5-9-19-41(34)40(4-2)50-44-26-24-39(53-31-29-37-17-8-12-23-49(37)53)33-47(44)51(43-21-13-18-35-15-6-10-20-42(35)43)45-27-25-38(32-46(45)50)52-30-28-36-16-7-11-22-48(36)52/h4-27,32-33H,3,28-31H2,1-2H3
InChIKeyHIITWBXAGGXVQL-UHFFFAOYSA-N
XLogP13.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.91
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,3-dihydroindol-1-yl)-9-[1-(2-ethylphenyl)prop-1-enyl]-10-naphthalen-1-ylanthracen-2-yl]-2,3-dihydroindole?
The IUPAC name of 1-[6-(2,3-dihydroindol-1-yl)-9-[1-(2-ethylphenyl)prop-1-enyl]-10-naphthalen-1-ylanthracen-2-yl]-2,3-dihydroindole (CID 91484259) is 1-[6-(2,3-dihydroindol-1-yl)-9-[1-(2-ethylphenyl)prop-1-enyl]-10-naphthalen-1-ylanthracen-2-yl]-2,3-dihydroindole.
What is the SMILES notation for 1-[6-(2,3-dihydroindol-1-yl)-9-[1-(2-ethylphenyl)prop-1-enyl]-10-naphthalen-1-ylanthracen-2-yl]-2,3-dihydroindole?
The canonical SMILES for 1-[6-(2,3-dihydroindol-1-yl)-9-[1-(2-ethylphenyl)prop-1-enyl]-10-naphthalen-1-ylanthracen-2-yl]-2,3-dihydroindole is CC=C(c1ccccc1CC)c1c2cc(N3CCc4ccccc43)ccc2c(-c2cccc3ccccc23)c2cc(N3CCc4ccccc43)ccc12.
What is the InChIKey of 1-[6-(2,3-dihydroindol-1-yl)-9-[1-(2-ethylphenyl)prop-1-enyl]-10-naphthalen-1-ylanthracen-2-yl]-2,3-dihydroindole?
The InChIKey is HIITWBXAGGXVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N2/c1-3-34-14-5-9-19-41(34)40(4-2)50-44-26-24-39(53-31-29-37-17-8-12-23-49(37)53)33-47(44)51(43-21-13-18-35-15-6-10-20-42(35)43)45-27-25-38(32-46(45)50)52-30-28-36-16-7-11-22-48(36)52/h4-27,32-33H,3,28-31H2,1-2H3.
What are the key properties of 1-[6-(2,3-dihydroindol-1-yl)-9-[1-(2-ethylphenyl)prop-1-enyl]-10-naphthalen-1-ylanthracen-2-yl]-2,3-dihydroindole?
1-[6-(2,3-dihydroindol-1-yl)-9-[1-(2-ethylphenyl)prop-1-enyl]-10-naphthalen-1-ylanthracen-2-yl]-2,3-dihydroindole has a molecular weight of 682.91 g/mol, XLogP of 13.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,3-dihydroindol-1-yl)-9-[1-(2-ethylphenyl)prop-1-enyl]-10-naphthalen-1-ylanthracen-2-yl]-2,3-dihydroindole is sourced from PubChem (CID 91484259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).