5,12-dimethyl-4,11-di(pyren-2-yl)-7a,11a-dihydroquinolino[2,3-b]acridine-7,14-dione

C54H34N2O2 — CID 163700776

IUPAC5,12-dimethyl-4,11-di(pyren-2-yl)-7a,11a-dihydroquinolino[2,3-b]acridine-7,14-dione
SMILESCN1c2cc3c(=O)c4cccc(-c5cc6ccc7cccc8ccc(c5)c6c78)c4n(C)c3cc2C(=O)C2C=CC=C(c3cc4ccc5cccc6ccc(c3)c4c56)C21
InChIInChI=1S/C54H34N2O2/c1-55-45-27-44-46(56(2)52-40(12-6-14-42(52)54(44)58)38-25-35-21-17-31-9-4-10-32-18-22-36(26-38)50(35)48(31)32)28-43(45)53(57)41-13-5-11-39(51(41)55)37-23-33-19-15-29-7-3-8-30-16-20-34(24-37)49(33)47(29)30/h3-28,41,51H,1-2H3
InChIKeyKAUDXOCRSYYOAN-UHFFFAOYSA-N
MW742.88 g/mol
LogP12.42
Rot. Bonds2

About 5,12-dimethyl-4,11-di(pyren-2-yl)-7a,11a-dihydroquinolino[2,3-b]acridine-7,14-dione

5,12-dimethyl-4,11-di(pyren-2-yl)-7a,11a-dihydroquinolino[2,3-b]acridine-7,14-dione (PubChem CID 163700776) has the molecular formula C54H34N2O2 and a molecular weight of 742.88 g/mol. Its IUPAC name is 5,12-dimethyl-4,11-di(pyren-2-yl)-7a,11a-dihydroquinolino[2,3-b]acridine-7,14-dione.

Molecular Properties

Compound Name5,12-dimethyl-4,11-di(pyren-2-yl)-7a,11a-dihydroquinolino[2,3-b]acridine-7,14-dione
PubChem CID163700776
Molecular FormulaC54H34N2O2
Molecular Weight742.88 g/mol
Exact Mass742.26
IUPAC Name5,12-dimethyl-4,11-di(pyren-2-yl)-7a,11a-dihydroquinolino[2,3-b]acridine-7,14-dione
SMILESCN1c2cc3c(=O)c4cccc(-c5cc6ccc7cccc8ccc(c5)c6c78)c4n(C)c3cc2C(=O)C2C=CC=C(c3cc4ccc5cccc6ccc(c3)c4c56)C21
InChIInChI=1S/C54H34N2O2/c1-55-45-27-44-46(56(2)52-40(12-6-14-42(52)54(44)58)38-25-35-21-17-31-9-4-10-32-18-22-36(26-38)50(35)48(31)32)28-43(45)53(57)41-13-5-11-39(51(41)55)37-23-33-19-15-29-7-3-8-30-16-20-34(24-37)49(33)47(29)30/h3-28,41,51H,1-2H3
InChIKeyKAUDXOCRSYYOAN-UHFFFAOYSA-N
XLogP12.42
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.88
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5,12-diethyl-4,11-diphenyl-7a,11a-dihydroquinolino[2,3-b]acridine-7,14-dione
CID 163818727
4,11-bis(2-fluorophenyl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione;4,11-di(anthracen-9-yl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione;5,12-dimethyl-4,11-di(phenanthren-9-yl)quinolino[2,3-b]acridine-7,14-dione;5,12-dimethyl-4,11-di(pyren-2-yl)quinolino[2,3-b]acridine-7,14-dione
CID 158182554
4,11-bis(2-methoxyphenyl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione
CID 138654549
2-(8-pyren-2-ylnaphthalen-1-yl)pyrene
CID 13126696
5,12-diphenyl-4a,14a-dihydroquinolino[2,3-b]acridine-7,14-dione;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine
CID 164970559
5,12-diethyl-4,11-diphenylquinolino[2,3-b]acridine-7,14-dione
CID 138654426
4-[3-(3-phenylphenyl)quinoxalin-2-yl]-1,4-diazanonacyclo[21.10.1.02,22.03,15.05,14.08,13.016,21.027,34.028,33]tetratriaconta-2(22),3(15),5(14),6,8,10,12,16,18,20,24,26,28,30,32-pentadecaene
CID 170285059
(4aS,9aS)-10-methyl-4a,9a-dihydroacridin-9-one
CID 825903
7,9-dimethyl-1-phenylcarbazole
CID 118392012
2-but-1-en-2-yl-3-ethenyl-1,6-dimethyl-7-phenylpyrido[2,3-b]acridine-4,11-dione
CID 145450912
2-(4-phenylnaphthalen-1-yl)pyrene
CID 140737016
3,24-dimethyl-6-naphthalen-1-yl-21-(4-naphthalen-2-ylphenyl)-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59181664

Frequently Asked Questions

What is the IUPAC name of 5,12-dimethyl-4,11-di(pyren-2-yl)-7a,11a-dihydroquinolino[2,3-b]acridine-7,14-dione?
The IUPAC name of 5,12-dimethyl-4,11-di(pyren-2-yl)-7a,11a-dihydroquinolino[2,3-b]acridine-7,14-dione (CID 163700776) is 5,12-dimethyl-4,11-di(pyren-2-yl)-7a,11a-dihydroquinolino[2,3-b]acridine-7,14-dione.
What is the SMILES notation for 5,12-dimethyl-4,11-di(pyren-2-yl)-7a,11a-dihydroquinolino[2,3-b]acridine-7,14-dione?
The canonical SMILES for 5,12-dimethyl-4,11-di(pyren-2-yl)-7a,11a-dihydroquinolino[2,3-b]acridine-7,14-dione is CN1c2cc3c(=O)c4cccc(-c5cc6ccc7cccc8ccc(c5)c6c78)c4n(C)c3cc2C(=O)C2C=CC=C(c3cc4ccc5cccc6ccc(c3)c4c56)C21.
What is the InChIKey of 5,12-dimethyl-4,11-di(pyren-2-yl)-7a,11a-dihydroquinolino[2,3-b]acridine-7,14-dione?
The InChIKey is KAUDXOCRSYYOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2O2/c1-55-45-27-44-46(56(2)52-40(12-6-14-42(52)54(44)58)38-25-35-21-17-31-9-4-10-32-18-22-36(26-38)50(35)48(31)32)28-43(45)53(57)41-13-5-11-39(51(41)55)37-23-33-19-15-29-7-3-8-30-16-20-34(24-37)49(33)47(29)30/h3-28,41,51H,1-2H3.
What are the key properties of 5,12-dimethyl-4,11-di(pyren-2-yl)-7a,11a-dihydroquinolino[2,3-b]acridine-7,14-dione?
5,12-dimethyl-4,11-di(pyren-2-yl)-7a,11a-dihydroquinolino[2,3-b]acridine-7,14-dione has a molecular weight of 742.88 g/mol, XLogP of 12.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dimethyl-4,11-di(pyren-2-yl)-7a,11a-dihydroquinolino[2,3-b]acridine-7,14-dione is sourced from PubChem (CID 163700776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).