2-chloro-9-(2-chloro-10-methylacridin-10-ium-9-yl)-10-methyl-7-[10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium-2-yl]acridin-10-ium

C56H40Cl2N4+4 — CID 138659260

IUPAC2-chloro-9-(2-chloro-10-methylacridin-10-ium-9-yl)-10-methyl-7-[10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium-2-yl]acridin-10-ium
SMILESC[n+]1c2ccccc2c(-c2c3ccccc3[n+](C)c3ccc(-c4ccc5c(c4)c(-c4c6ccccc6[n+](C)c6ccc(Cl)cc46)c4cc(Cl)ccc4[n+]5C)cc23)c2ccccc21
InChIInChI=1S/C56H40Cl2N4/c1-59-45-17-9-5-13-37(45)53(38-14-6-10-18-46(38)59)54-39-15-7-11-19-47(39)60(2)49-25-21-33(29-41(49)54)34-22-26-50-42(30-34)56(44-32-36(58)24-28-52(44)62(50)4)55-40-16-8-12-20-48(40)61(3)51-27-23-35(57)31-43(51)55/h5-32H,1-4H3/q+4
InChIKeyNSSCUCZAEDONGS-UHFFFAOYSA-N
MW839.87 g/mol
LogP12.52
Rot. Bonds3

About 2-chloro-9-(2-chloro-10-methylacridin-10-ium-9-yl)-10-methyl-7-[10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium-2-yl]acridin-10-ium

2-chloro-9-(2-chloro-10-methylacridin-10-ium-9-yl)-10-methyl-7-[10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium-2-yl]acridin-10-ium (PubChem CID 138659260) has the molecular formula C56H40Cl2N4+4 and a molecular weight of 839.87 g/mol. Its IUPAC name is 2-chloro-9-(2-chloro-10-methylacridin-10-ium-9-yl)-10-methyl-7-[10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium-2-yl]acridin-10-ium.

Molecular Properties

Compound Name2-chloro-9-(2-chloro-10-methylacridin-10-ium-9-yl)-10-methyl-7-[10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium-2-yl]acridin-10-ium
PubChem CID138659260
Molecular FormulaC56H40Cl2N4+4
Molecular Weight839.87 g/mol
Exact Mass838.26
IUPAC Name2-chloro-9-(2-chloro-10-methylacridin-10-ium-9-yl)-10-methyl-7-[10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium-2-yl]acridin-10-ium
SMILESC[n+]1c2ccccc2c(-c2c3ccccc3[n+](C)c3ccc(-c4ccc5c(c4)c(-c4c6ccccc6[n+](C)c6ccc(Cl)cc46)c4cc(Cl)ccc4[n+]5C)cc23)c2ccccc21
InChIInChI=1S/C56H40Cl2N4/c1-59-45-17-9-5-13-37(45)53(38-14-6-10-18-46(38)59)54-39-15-7-11-19-47(39)60(2)49-25-21-33(29-41(49)54)34-22-26-50-42(30-34)56(44-32-36(58)24-28-52(44)62(50)4)55-40-16-8-12-20-48(40)61(3)51-27-23-35(57)31-43(51)55/h5-32H,1-4H3/q+4
InChIKeyNSSCUCZAEDONGS-UHFFFAOYSA-N
XLogP12.52
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.87
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-(2-chloro-10-methylacridin-10-ium-9-yl)-10-methyl-7-[10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium-2-yl]acridin-10-ium?
The IUPAC name of 2-chloro-9-(2-chloro-10-methylacridin-10-ium-9-yl)-10-methyl-7-[10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium-2-yl]acridin-10-ium (CID 138659260) is 2-chloro-9-(2-chloro-10-methylacridin-10-ium-9-yl)-10-methyl-7-[10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium-2-yl]acridin-10-ium.
What is the SMILES notation for 2-chloro-9-(2-chloro-10-methylacridin-10-ium-9-yl)-10-methyl-7-[10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium-2-yl]acridin-10-ium?
The canonical SMILES for 2-chloro-9-(2-chloro-10-methylacridin-10-ium-9-yl)-10-methyl-7-[10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium-2-yl]acridin-10-ium is C[n+]1c2ccccc2c(-c2c3ccccc3[n+](C)c3ccc(-c4ccc5c(c4)c(-c4c6ccccc6[n+](C)c6ccc(Cl)cc46)c4cc(Cl)ccc4[n+]5C)cc23)c2ccccc21.
What is the InChIKey of 2-chloro-9-(2-chloro-10-methylacridin-10-ium-9-yl)-10-methyl-7-[10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium-2-yl]acridin-10-ium?
The InChIKey is NSSCUCZAEDONGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40Cl2N4/c1-59-45-17-9-5-13-37(45)53(38-14-6-10-18-46(38)59)54-39-15-7-11-19-47(39)60(2)49-25-21-33(29-41(49)54)34-22-26-50-42(30-34)56(44-32-36(58)24-28-52(44)62(50)4)55-40-16-8-12-20-48(40)61(3)51-27-23-35(57)31-43(51)55/h5-32H,1-4H3/q+4.
What are the key properties of 2-chloro-9-(2-chloro-10-methylacridin-10-ium-9-yl)-10-methyl-7-[10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium-2-yl]acridin-10-ium?
2-chloro-9-(2-chloro-10-methylacridin-10-ium-9-yl)-10-methyl-7-[10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium-2-yl]acridin-10-ium has a molecular weight of 839.87 g/mol, XLogP of 12.52, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-(2-chloro-10-methylacridin-10-ium-9-yl)-10-methyl-7-[10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium-2-yl]acridin-10-ium is sourced from PubChem (CID 138659260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).