3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]anthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol

C48H34N4O4 — CID 155564501

IUPAC3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]anthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
SMILESOc1ccc2[nH]cc(C(c3c[nH]c4ccc(O)cc34)c3c4ccccc4c(C(c4c[nH]c5ccc(O)cc45)c4c[nH]c5ccc(O)cc45)c4ccccc34)c2c1
InChIInChI=1S/C48H34N4O4/c53-25-9-13-41-33(17-25)37(21-49-41)47(38-22-50-42-14-10-26(54)18-34(38)42)45-29-5-1-2-6-30(29)46(32-8-4-3-7-31(32)45)48(39-23-51-43-15-11-27(55)19-35(39)43)40-24-52-44-16-12-28(56)20-36(40)44/h1-24,47-56H
InChIKeyQFDRZBVIDFMGIP-UHFFFAOYSA-N
MW730.82 g/mol
LogP11.10
Rot. Bonds6

About 3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]anthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol

3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]anthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol (PubChem CID 155564501) has the molecular formula C48H34N4O4 and a molecular weight of 730.82 g/mol. Its IUPAC name is 3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]anthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol.

Molecular Properties

Compound Name3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]anthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
PubChem CID155564501
Molecular FormulaC48H34N4O4
Molecular Weight730.82 g/mol
Exact Mass730.26
IUPAC Name3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]anthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
SMILESOc1ccc2[nH]cc(C(c3c[nH]c4ccc(O)cc34)c3c4ccccc4c(C(c4c[nH]c5ccc(O)cc45)c4c[nH]c5ccc(O)cc45)c4ccccc34)c2c1
InChIInChI=1S/C48H34N4O4/c53-25-9-13-41-33(17-25)37(21-49-41)47(38-22-50-42-14-10-26(54)18-34(38)42)45-29-5-1-2-6-30(29)46(32-8-4-3-7-31(32)45)48(39-23-51-43-15-11-27(55)19-35(39)43)40-24-52-44-16-12-28(56)20-36(40)44/h1-24,47-56H
InChIKeyQFDRZBVIDFMGIP-UHFFFAOYSA-N
XLogP11.10
TPSA144.08 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.82
LogP ≤ 511.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

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 3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]anthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?
The IUPAC name of 3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]anthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol (CID 155564501) is 3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]anthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol.
What is the SMILES notation for 3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]anthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?
The canonical SMILES for 3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]anthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol is Oc1ccc2[nH]cc(C(c3c[nH]c4ccc(O)cc34)c3c4ccccc4c(C(c4c[nH]c5ccc(O)cc45)c4c[nH]c5ccc(O)cc45)c4ccccc34)c2c1.
What is the InChIKey of 3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]anthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?
The InChIKey is QFDRZBVIDFMGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4O4/c53-25-9-13-41-33(17-25)37(21-49-41)47(38-22-50-42-14-10-26(54)18-34(38)42)45-29-5-1-2-6-30(29)46(32-8-4-3-7-31(32)45)48(39-23-51-43-15-11-27(55)19-35(39)43)40-24-52-44-16-12-28(56)20-36(40)44/h1-24,47-56H.
What are the key properties of 3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]anthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol?
3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]anthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol has a molecular weight of 730.82 g/mol, XLogP of 11.10, 6 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[10-[bis(5-hydroxy-1H-indol-3-yl)methyl]anthracen-9-yl]-(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol is sourced from PubChem (CID 155564501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).