[4-[2-(1H-indol-3-yl)-2-pyren-1-ylethyl]-1H-indol-3-yl]-pyren-1-ylmethanol

C51H34N2O — CID 139351954

IUPAC[4-[2-(1H-indol-3-yl)-2-pyren-1-ylethyl]-1H-indol-3-yl]-pyren-1-ylmethanol
SMILESOC(c1ccc2ccc3cccc4ccc1c2c34)c1c[nH]c2cccc(CC(c3c[nH]c4ccccc34)c3ccc4ccc5cccc6ccc3c4c56)c12
InChIInChI=1S/C51H34N2O/c54-51(40-25-21-34-17-15-30-7-4-9-32-20-24-39(40)50(34)47(30)32)43-28-53-45-13-5-10-35(48(43)45)26-41(42-27-52-44-12-2-1-11-37(42)44)36-22-18-33-16-14-29-6-3-8-31-19-23-38(36)49(33)46(29)31/h1-25,27-28,41,51-54H,26H2
InChIKeyGICHXBJUHGMBMR-UHFFFAOYSA-N
MW690.85 g/mol
LogP12.90
Rot. Bonds6

About [4-[2-(1H-indol-3-yl)-2-pyren-1-ylethyl]-1H-indol-3-yl]-pyren-1-ylmethanol

[4-[2-(1H-indol-3-yl)-2-pyren-1-ylethyl]-1H-indol-3-yl]-pyren-1-ylmethanol (PubChem CID 139351954) has the molecular formula C51H34N2O and a molecular weight of 690.85 g/mol. Its IUPAC name is [4-[2-(1H-indol-3-yl)-2-pyren-1-ylethyl]-1H-indol-3-yl]-pyren-1-ylmethanol.

Molecular Properties

Compound Name[4-[2-(1H-indol-3-yl)-2-pyren-1-ylethyl]-1H-indol-3-yl]-pyren-1-ylmethanol
PubChem CID139351954
Molecular FormulaC51H34N2O
Molecular Weight690.85 g/mol
Exact Mass690.27
IUPAC Name[4-[2-(1H-indol-3-yl)-2-pyren-1-ylethyl]-1H-indol-3-yl]-pyren-1-ylmethanol
SMILESOC(c1ccc2ccc3cccc4ccc1c2c34)c1c[nH]c2cccc(CC(c3c[nH]c4ccccc34)c3ccc4ccc5cccc6ccc3c4c56)c12
InChIInChI=1S/C51H34N2O/c54-51(40-25-21-34-17-15-30-7-4-9-32-20-24-39(40)50(34)47(30)32)43-28-53-45-13-5-10-35(48(43)45)26-41(42-27-52-44-12-2-1-11-37(42)44)36-22-18-33-16-14-29-6-3-8-31-19-23-38(36)49(33)46(29)31/h1-25,27-28,41,51-54H,26H2
InChIKeyGICHXBJUHGMBMR-UHFFFAOYSA-N
XLogP12.90
TPSA51.81 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.85
LogP ≤ 512.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(1H-indol-3-yl)-2-pyren-1-ylethyl]-1H-indol-3-yl]-pyren-1-ylmethanol?
The IUPAC name of [4-[2-(1H-indol-3-yl)-2-pyren-1-ylethyl]-1H-indol-3-yl]-pyren-1-ylmethanol (CID 139351954) is [4-[2-(1H-indol-3-yl)-2-pyren-1-ylethyl]-1H-indol-3-yl]-pyren-1-ylmethanol.
What is the SMILES notation for [4-[2-(1H-indol-3-yl)-2-pyren-1-ylethyl]-1H-indol-3-yl]-pyren-1-ylmethanol?
The canonical SMILES for [4-[2-(1H-indol-3-yl)-2-pyren-1-ylethyl]-1H-indol-3-yl]-pyren-1-ylmethanol is OC(c1ccc2ccc3cccc4ccc1c2c34)c1c[nH]c2cccc(CC(c3c[nH]c4ccccc34)c3ccc4ccc5cccc6ccc3c4c56)c12.
What is the InChIKey of [4-[2-(1H-indol-3-yl)-2-pyren-1-ylethyl]-1H-indol-3-yl]-pyren-1-ylmethanol?
The InChIKey is GICHXBJUHGMBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N2O/c54-51(40-25-21-34-17-15-30-7-4-9-32-20-24-39(40)50(34)47(30)32)43-28-53-45-13-5-10-35(48(43)45)26-41(42-27-52-44-12-2-1-11-37(42)44)36-22-18-33-16-14-29-6-3-8-31-19-23-38(36)49(33)46(29)31/h1-25,27-28,41,51-54H,26H2.
What are the key properties of [4-[2-(1H-indol-3-yl)-2-pyren-1-ylethyl]-1H-indol-3-yl]-pyren-1-ylmethanol?
[4-[2-(1H-indol-3-yl)-2-pyren-1-ylethyl]-1H-indol-3-yl]-pyren-1-ylmethanol has a molecular weight of 690.85 g/mol, XLogP of 12.90, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1H-indol-3-yl)-2-pyren-1-ylethyl]-1H-indol-3-yl]-pyren-1-ylmethanol is sourced from PubChem (CID 139351954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).