[4-[2-(1H-indol-3-yl)-2-phenanthren-9-ylethyl]-1H-indol-3-yl]-phenanthren-9-ylmethanol

C47H34N2O — CID 139351942

IUPAC[4-[2-(1H-indol-3-yl)-2-phenanthren-9-ylethyl]-1H-indol-3-yl]-phenanthren-9-ylmethanol
SMILESOC(c1cc2ccccc2c2ccccc12)c1c[nH]c2cccc(CC(c3c[nH]c4ccccc34)c3cc4ccccc4c4ccccc34)c12
InChIInChI=1S/C47H34N2O/c50-47(41-25-30-13-2-4-16-33(30)35-18-6-8-20-37(35)41)43-28-49-45-23-11-14-31(46(43)45)26-40(42-27-48-44-22-10-9-21-38(42)44)39-24-29-12-1-3-15-32(29)34-17-5-7-19-36(34)39/h1-25,27-28,40,47-50H,26H2
InChIKeyVWLAPOFSTHTSTB-UHFFFAOYSA-N
MW642.80 g/mol
LogP11.72
Rot. Bonds6

About [4-[2-(1H-indol-3-yl)-2-phenanthren-9-ylethyl]-1H-indol-3-yl]-phenanthren-9-ylmethanol

[4-[2-(1H-indol-3-yl)-2-phenanthren-9-ylethyl]-1H-indol-3-yl]-phenanthren-9-ylmethanol (PubChem CID 139351942) has the molecular formula C47H34N2O and a molecular weight of 642.80 g/mol. Its IUPAC name is [4-[2-(1H-indol-3-yl)-2-phenanthren-9-ylethyl]-1H-indol-3-yl]-phenanthren-9-ylmethanol.

Molecular Properties

Compound Name[4-[2-(1H-indol-3-yl)-2-phenanthren-9-ylethyl]-1H-indol-3-yl]-phenanthren-9-ylmethanol
PubChem CID139351942
Molecular FormulaC47H34N2O
Molecular Weight642.80 g/mol
Exact Mass642.27
IUPAC Name[4-[2-(1H-indol-3-yl)-2-phenanthren-9-ylethyl]-1H-indol-3-yl]-phenanthren-9-ylmethanol
SMILESOC(c1cc2ccccc2c2ccccc12)c1c[nH]c2cccc(CC(c3c[nH]c4ccccc34)c3cc4ccccc4c4ccccc34)c12
InChIInChI=1S/C47H34N2O/c50-47(41-25-30-13-2-4-16-33(30)35-18-6-8-20-37(35)41)43-28-49-45-23-11-14-31(46(43)45)26-40(42-27-48-44-22-10-9-21-38(42)44)39-24-29-12-1-3-15-32(29)34-17-5-7-19-36(34)39/h1-25,27-28,40,47-50H,26H2
InChIKeyVWLAPOFSTHTSTB-UHFFFAOYSA-N
XLogP11.72
TPSA51.81 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 511.72
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-phenanthren-9-ylethyl]-1H-indol-3-yl]-phenanthren-9-ylmethanol?
The IUPAC name of [4-[2-(1H-indol-3-yl)-2-phenanthren-9-ylethyl]-1H-indol-3-yl]-phenanthren-9-ylmethanol (CID 139351942) is [4-[2-(1H-indol-3-yl)-2-phenanthren-9-ylethyl]-1H-indol-3-yl]-phenanthren-9-ylmethanol.
What is the SMILES notation for [4-[2-(1H-indol-3-yl)-2-phenanthren-9-ylethyl]-1H-indol-3-yl]-phenanthren-9-ylmethanol?
The canonical SMILES for [4-[2-(1H-indol-3-yl)-2-phenanthren-9-ylethyl]-1H-indol-3-yl]-phenanthren-9-ylmethanol is OC(c1cc2ccccc2c2ccccc12)c1c[nH]c2cccc(CC(c3c[nH]c4ccccc34)c3cc4ccccc4c4ccccc34)c12.
What is the InChIKey of [4-[2-(1H-indol-3-yl)-2-phenanthren-9-ylethyl]-1H-indol-3-yl]-phenanthren-9-ylmethanol?
The InChIKey is VWLAPOFSTHTSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N2O/c50-47(41-25-30-13-2-4-16-33(30)35-18-6-8-20-37(35)41)43-28-49-45-23-11-14-31(46(43)45)26-40(42-27-48-44-22-10-9-21-38(42)44)39-24-29-12-1-3-15-32(29)34-17-5-7-19-36(34)39/h1-25,27-28,40,47-50H,26H2.
What are the key properties of [4-[2-(1H-indol-3-yl)-2-phenanthren-9-ylethyl]-1H-indol-3-yl]-phenanthren-9-ylmethanol?
[4-[2-(1H-indol-3-yl)-2-phenanthren-9-ylethyl]-1H-indol-3-yl]-phenanthren-9-ylmethanol has a molecular weight of 642.80 g/mol, XLogP of 11.72, 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-phenanthren-9-ylethyl]-1H-indol-3-yl]-phenanthren-9-ylmethanol is sourced from PubChem (CID 139351942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).