10-methyl-9-[2-(10-methylacridin-10-ium-9-yl)acenaphthylen-1-yl]acridin-10-ium

C40H28N2+2 — CID 102582812

IUPAC10-methyl-9-[2-(10-methylacridin-10-ium-9-yl)acenaphthylen-1-yl]acridin-10-ium
SMILESC[n+]1c2ccccc2c(C2=C(c3c4ccccc4[n+](C)c4ccccc34)c3cccc4cccc2c34)c2ccccc21
InChIInChI=1S/C40H28N2/c1-41-32-21-7-3-15-26(32)37(27-16-4-8-22-33(27)41)39-30-19-11-13-25-14-12-20-31(36(25)30)40(39)38-28-17-5-9-23-34(28)42(2)35-24-10-6-18-29(35)38/h3-24H,1-2H3/q+2
InChIKeyQDKMNFAYJMACID-UHFFFAOYSA-N
MW536.68 g/mol
LogP8.42
Rot. Bonds2

About 10-methyl-9-[2-(10-methylacridin-10-ium-9-yl)acenaphthylen-1-yl]acridin-10-ium

10-methyl-9-[2-(10-methylacridin-10-ium-9-yl)acenaphthylen-1-yl]acridin-10-ium (PubChem CID 102582812) has the molecular formula C40H28N2+2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 10-methyl-9-[2-(10-methylacridin-10-ium-9-yl)acenaphthylen-1-yl]acridin-10-ium.

Molecular Properties

Compound Name10-methyl-9-[2-(10-methylacridin-10-ium-9-yl)acenaphthylen-1-yl]acridin-10-ium
PubChem CID102582812
Molecular FormulaC40H28N2+2
Molecular Weight536.68 g/mol
Exact Mass536.22
IUPAC Name10-methyl-9-[2-(10-methylacridin-10-ium-9-yl)acenaphthylen-1-yl]acridin-10-ium
SMILESC[n+]1c2ccccc2c(C2=C(c3c4ccccc4[n+](C)c4ccccc34)c3cccc4cccc2c34)c2ccccc21
InChIInChI=1S/C40H28N2/c1-41-32-21-7-3-15-26(32)37(27-16-4-8-22-33(27)41)39-30-19-11-13-25-14-12-20-31(36(25)30)40(39)38-28-17-5-9-23-34(28)42(2)35-24-10-6-18-29(35)38/h3-24H,1-2H3/q+2
InChIKeyQDKMNFAYJMACID-UHFFFAOYSA-N
XLogP8.42
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 58.42
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'}

Analyze 10-methyl-9-[2-(10-methylacridin-10-ium-9-yl)acenaphthylen-1-yl]acridin-10-ium with MolForge

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Related Compounds

9-(8-acridin-9-ylnaphthalen-1-yl)-10-methylacridin-10-ium
CID 101357954
9-(2-iodophenyl)-10-methylacridin-10-ium tetrafluoroborate
CID 170533259
ethane;fluoranthene;triphenylene
CID 160720447
10-methyl-9-[6-(10-methylacridin-10-ium-9-yl)-1,2-dihydroacenaphthylen-5-yl]acridin-10-ium
CID 101375016
1,15,18-trimethyl-15-azonia-1-silaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2,4,6,8(26),9,11,13,15,17,19,21(27),22,24-tridecaene
CID 167354982
9-acridin-10-ium-9-yl-10-methylacridin-10-ium
CID 143723740
fluoranthene
CID 139203734
7,12-dimethylpleiadene
CID 132501429
tetrakis(7,12-diphenylbenzo[k]fluoranthene);ethane;methane
CID 160764907
5-methyl-6-(2-methylphenyl)phenanthridin-5-ium
CID 169322524
3,34-dimethyl-34-azoniaoctacyclo[25.7.1.12,6.17,11.112,16.117,21.122,26.028,33]tetraconta-1(34),2,4,6(40),7,9,11(39),12,14,16(38),17(37),18,20,22(36),23,25,27(35),28,30,32-icosaene
CID 171043582
benzo[k]fluoranthene;ethane
CID 142369852

Frequently Asked Questions

What is the IUPAC name of 10-methyl-9-[2-(10-methylacridin-10-ium-9-yl)acenaphthylen-1-yl]acridin-10-ium?
The IUPAC name of 10-methyl-9-[2-(10-methylacridin-10-ium-9-yl)acenaphthylen-1-yl]acridin-10-ium (CID 102582812) is 10-methyl-9-[2-(10-methylacridin-10-ium-9-yl)acenaphthylen-1-yl]acridin-10-ium.
What is the SMILES notation for 10-methyl-9-[2-(10-methylacridin-10-ium-9-yl)acenaphthylen-1-yl]acridin-10-ium?
The canonical SMILES for 10-methyl-9-[2-(10-methylacridin-10-ium-9-yl)acenaphthylen-1-yl]acridin-10-ium is C[n+]1c2ccccc2c(C2=C(c3c4ccccc4[n+](C)c4ccccc34)c3cccc4cccc2c34)c2ccccc21.
What is the InChIKey of 10-methyl-9-[2-(10-methylacridin-10-ium-9-yl)acenaphthylen-1-yl]acridin-10-ium?
The InChIKey is QDKMNFAYJMACID-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2/c1-41-32-21-7-3-15-26(32)37(27-16-4-8-22-33(27)41)39-30-19-11-13-25-14-12-20-31(36(25)30)40(39)38-28-17-5-9-23-34(28)42(2)35-24-10-6-18-29(35)38/h3-24H,1-2H3/q+2.
What are the key properties of 10-methyl-9-[2-(10-methylacridin-10-ium-9-yl)acenaphthylen-1-yl]acridin-10-ium?
10-methyl-9-[2-(10-methylacridin-10-ium-9-yl)acenaphthylen-1-yl]acridin-10-ium has a molecular weight of 536.68 g/mol, XLogP of 8.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-9-[2-(10-methylacridin-10-ium-9-yl)acenaphthylen-1-yl]acridin-10-ium is sourced from PubChem (CID 102582812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).