10-[9,10-di(isoquinolin-1-yl)-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine

C56H34N4S2 — CID 59220006

IUPAC10-[9,10-di(isoquinolin-1-yl)-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2c1ccc2c(-c3nccc4ccccc34)c3cc(N4c5ccccc5Sc5ccccc54)ccc3c(-c3nccc4ccccc34)c2c1
InChIInChI=1S/C56H34N4S2/c1-3-15-39-35(13-1)29-31-57-55(39)53-41-27-25-38(60-47-19-7-11-23-51(47)62-52-24-12-8-20-48(52)60)34-44(41)54(56-40-16-4-2-14-36(40)30-32-58-56)42-28-26-37(33-43(42)53)59-45-17-5-9-21-49(45)61-50-22-10-6-18-46(50)59/h1-34H
InChIKeyYYIVXWVVXOQKON-UHFFFAOYSA-N
MW827.05 g/mol
LogP16.29
Rot. Bonds4

About 10-[9,10-di(isoquinolin-1-yl)-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine

10-[9,10-di(isoquinolin-1-yl)-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine (PubChem CID 59220006) has the molecular formula C56H34N4S2 and a molecular weight of 827.05 g/mol. Its IUPAC name is 10-[9,10-di(isoquinolin-1-yl)-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine.

Molecular Properties

Compound Name10-[9,10-di(isoquinolin-1-yl)-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine
PubChem CID59220006
Molecular FormulaC56H34N4S2
Molecular Weight827.05 g/mol
Exact Mass826.22
IUPAC Name10-[9,10-di(isoquinolin-1-yl)-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2c1ccc2c(-c3nccc4ccccc34)c3cc(N4c5ccccc5Sc5ccccc54)ccc3c(-c3nccc4ccccc34)c2c1
InChIInChI=1S/C56H34N4S2/c1-3-15-39-35(13-1)29-31-57-55(39)53-41-27-25-38(60-47-19-7-11-23-51(47)62-52-24-12-8-20-48(52)60)34-44(41)54(56-40-16-4-2-14-36(40)30-32-58-56)42-28-26-37(33-43(42)53)59-45-17-5-9-21-49(45)61-50-22-10-6-18-46(50)59/h1-34H
InChIKeyYYIVXWVVXOQKON-UHFFFAOYSA-N
XLogP16.29
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.05
LogP ≤ 516.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 10-[9,10-di(isoquinolin-1-yl)-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine?
The IUPAC name of 10-[9,10-di(isoquinolin-1-yl)-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine (CID 59220006) is 10-[9,10-di(isoquinolin-1-yl)-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine.
What is the SMILES notation for 10-[9,10-di(isoquinolin-1-yl)-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine?
The canonical SMILES for 10-[9,10-di(isoquinolin-1-yl)-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine is c1ccc2c(c1)Sc1ccccc1N2c1ccc2c(-c3nccc4ccccc34)c3cc(N4c5ccccc5Sc5ccccc54)ccc3c(-c3nccc4ccccc34)c2c1.
What is the InChIKey of 10-[9,10-di(isoquinolin-1-yl)-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine?
The InChIKey is YYIVXWVVXOQKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4S2/c1-3-15-39-35(13-1)29-31-57-55(39)53-41-27-25-38(60-47-19-7-11-23-51(47)62-52-24-12-8-20-48(52)60)34-44(41)54(56-40-16-4-2-14-36(40)30-32-58-56)42-28-26-37(33-43(42)53)59-45-17-5-9-21-49(45)61-50-22-10-6-18-46(50)59/h1-34H.
What are the key properties of 10-[9,10-di(isoquinolin-1-yl)-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine?
10-[9,10-di(isoquinolin-1-yl)-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine has a molecular weight of 827.05 g/mol, XLogP of 16.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[9,10-di(isoquinolin-1-yl)-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine is sourced from PubChem (CID 59220006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).