acetic acid;aniline;azane;benzaldehyde;5,10-dibromo-2,3-diphenylphenanthro[9,10-d]imidazole;2,7-dibromophenanthrene-9,10-dione

C58H46Br4N4O7 — CID 159393973

IUPACacetic acid;aniline;azane;benzaldehyde;5,10-dibromo-2,3-diphenylphenanthro[9,10-d]imidazole;2,7-dibromophenanthrene-9,10-dione
SMILESBrc1ccc2c3ccc(Br)cc3c3c(nc(-c4ccccc4)n3-c3ccccc3)c2c1.CC(=O)O.CC(=O)O.N.Nc1ccccc1.O=C1C(=O)c2cc(Br)ccc2-c2ccc(Br)cc21.O=Cc1ccccc1
InChIInChI=1S/C27H16Br2N2.C14H6Br2O2.C7H6O.C6H7N.2C2H4O2.H3N/c28-18-11-13-21-22-14-12-19(29)16-24(22)26-25(23(21)15-18)30-27(17-7-3-1-4-8-17)31(26)20-9-5-2-6-10-20;15-7-1-3-9-10-4-2-8(16)6-12(10)14(18)13(17)11(9)5-7;8-6-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6;2*1-2(3)4;/h1-16H;1-6H;1-6H;1-5H,7H2;2*1H3,(H,3,4);1H3
InChIKeyXJLJMYRREGSVQQ-UHFFFAOYSA-N
MW1230.64 g/mol
LogP15.89
Rot. Bonds3

About acetic acid;aniline;azane;benzaldehyde;5,10-dibromo-2,3-diphenylphenanthro[9,10-d]imidazole;2,7-dibromophenanthrene-9,10-dione

acetic acid;aniline;azane;benzaldehyde;5,10-dibromo-2,3-diphenylphenanthro[9,10-d]imidazole;2,7-dibromophenanthrene-9,10-dione (PubChem CID 159393973) has the molecular formula C58H46Br4N4O7 and a molecular weight of 1230.64 g/mol. Its IUPAC name is acetic acid;aniline;azane;benzaldehyde;5,10-dibromo-2,3-diphenylphenanthro[9,10-d]imidazole;2,7-dibromophenanthrene-9,10-dione.

Molecular Properties

Compound Nameacetic acid;aniline;azane;benzaldehyde;5,10-dibromo-2,3-diphenylphenanthro[9,10-d]imidazole;2,7-dibromophenanthrene-9,10-dione
PubChem CID159393973
Molecular FormulaC58H46Br4N4O7
Molecular Weight1230.64 g/mol
Exact Mass1226.01
IUPAC Nameacetic acid;aniline;azane;benzaldehyde;5,10-dibromo-2,3-diphenylphenanthro[9,10-d]imidazole;2,7-dibromophenanthrene-9,10-dione
SMILESBrc1ccc2c3ccc(Br)cc3c3c(nc(-c4ccccc4)n3-c3ccccc3)c2c1.CC(=O)O.CC(=O)O.N.Nc1ccccc1.O=C1C(=O)c2cc(Br)ccc2-c2ccc(Br)cc21.O=Cc1ccccc1
InChIInChI=1S/C27H16Br2N2.C14H6Br2O2.C7H6O.C6H7N.2C2H4O2.H3N/c28-18-11-13-21-22-14-12-19(29)16-24(22)26-25(23(21)15-18)30-27(17-7-3-1-4-8-17)31(26)20-9-5-2-6-10-20;15-7-1-3-9-10-4-2-8(16)6-12(10)14(18)13(17)11(9)5-7;8-6-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6;2*1-2(3)4;/h1-16H;1-6H;1-6H;1-5H,7H2;2*1H3,(H,3,4);1H3
InChIKeyXJLJMYRREGSVQQ-UHFFFAOYSA-N
XLogP15.89
TPSA204.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001230.64
LogP ≤ 515.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-aminophenol;benzaldehyde;3,6-dibromophenanthrene-9,10-dione;4-(6,9-dibromo-2-phenylphenanthro[9,10-d]imidazol-3-yl)phenol
CID 161030750
2-(5,10-dibromo-3-phenylphenanthro[9,10-d]imidazol-2-yl)phenol
CID 142611847
2-(4-bromophenyl)-3,6,9-triphenylphenanthro[9,10-d]imidazole
CID 171785865
2-[4-(4-bromophenyl)phenyl]-3,4-diphenylimidazo[4,5-c]quinoline
CID 153490097
5-N,5-N,10-N,10-N,2-pentakis-phenyl-3-[4-(N-phenylanilino)phenyl]phenanthro[9,10-d]imidazole-5,10-diamine
CID 59188554
acetic acid;azane;3,6-bis(N-phenylanilino)phenanthrene-9,10-dione;4-bromobenzaldehyde;2-(4-bromophenyl)-6-N,6-N,9-N,9-N-tetraphenyl-1H-phenanthro[9,10-d]imidazole-6,9-diamine;ethanol
CID 158370719
7-bromo-3-methyl-1-phenylbenzo[g]indazole-4,5-dione
CID 167636243
5-(2-phenylphenanthro[9,10-d]imidazol-3-yl)benzene-1,3-dicarboxylic acid
CID 163775550
N-[4-(1,2-diphenylphenanthro[9,10-d]imidazol-5-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 166889866
3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole
CID 139176008
2-(4-ethenylphenyl)-3-phenylphenanthro[9,10-d]imidazole
CID 174682704
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole
CID 126494792

Frequently Asked Questions

What is the IUPAC name of acetic acid;aniline;azane;benzaldehyde;5,10-dibromo-2,3-diphenylphenanthro[9,10-d]imidazole;2,7-dibromophenanthrene-9,10-dione?
The IUPAC name of acetic acid;aniline;azane;benzaldehyde;5,10-dibromo-2,3-diphenylphenanthro[9,10-d]imidazole;2,7-dibromophenanthrene-9,10-dione (CID 159393973) is acetic acid;aniline;azane;benzaldehyde;5,10-dibromo-2,3-diphenylphenanthro[9,10-d]imidazole;2,7-dibromophenanthrene-9,10-dione.
What is the SMILES notation for acetic acid;aniline;azane;benzaldehyde;5,10-dibromo-2,3-diphenylphenanthro[9,10-d]imidazole;2,7-dibromophenanthrene-9,10-dione?
The canonical SMILES for acetic acid;aniline;azane;benzaldehyde;5,10-dibromo-2,3-diphenylphenanthro[9,10-d]imidazole;2,7-dibromophenanthrene-9,10-dione is Brc1ccc2c3ccc(Br)cc3c3c(nc(-c4ccccc4)n3-c3ccccc3)c2c1.CC(=O)O.CC(=O)O.N.Nc1ccccc1.O=C1C(=O)c2cc(Br)ccc2-c2ccc(Br)cc21.O=Cc1ccccc1.
What is the InChIKey of acetic acid;aniline;azane;benzaldehyde;5,10-dibromo-2,3-diphenylphenanthro[9,10-d]imidazole;2,7-dibromophenanthrene-9,10-dione?
The InChIKey is XJLJMYRREGSVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Br2N2.C14H6Br2O2.C7H6O.C6H7N.2C2H4O2.H3N/c28-18-11-13-21-22-14-12-19(29)16-24(22)26-25(23(21)15-18)30-27(17-7-3-1-4-8-17)31(26)20-9-5-2-6-10-20;15-7-1-3-9-10-4-2-8(16)6-12(10)14(18)13(17)11(9)5-7;8-6-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6;2*1-2(3)4;/h1-16H;1-6H;1-6H;1-5H,7H2;2*1H3,(H,3,4);1H3.
What are the key properties of acetic acid;aniline;azane;benzaldehyde;5,10-dibromo-2,3-diphenylphenanthro[9,10-d]imidazole;2,7-dibromophenanthrene-9,10-dione?
acetic acid;aniline;azane;benzaldehyde;5,10-dibromo-2,3-diphenylphenanthro[9,10-d]imidazole;2,7-dibromophenanthrene-9,10-dione has a molecular weight of 1230.64 g/mol, XLogP of 15.89, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;aniline;azane;benzaldehyde;5,10-dibromo-2,3-diphenylphenanthro[9,10-d]imidazole;2,7-dibromophenanthrene-9,10-dione is sourced from PubChem (CID 159393973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).