4-aminophenol;benzaldehyde;3,6-dibromophenanthrene-9,10-dione;4-(6,9-dibromo-2-phenylphenanthro[9,10-d]imidazol-3-yl)phenol

C54H35Br4N3O5 — CID 161030750

IUPAC4-aminophenol;benzaldehyde;3,6-dibromophenanthrene-9,10-dione;4-(6,9-dibromo-2-phenylphenanthro[9,10-d]imidazol-3-yl)phenol
SMILESNc1ccc(O)cc1.O=C1C(=O)c2ccc(Br)cc2-c2cc(Br)ccc21.O=Cc1ccccc1.Oc1ccc(-n2c(-c3ccccc3)nc3c4ccc(Br)cc4c4cc(Br)ccc4c32)cc1
InChIInChI=1S/C27H16Br2N2O.C14H6Br2O2.C7H6O.C6H7NO/c28-17-6-12-21-23(14-17)24-15-18(29)7-13-22(24)26-25(21)30-27(16-4-2-1-3-5-16)31(26)19-8-10-20(32)11-9-19;15-7-1-3-9-11(5-7)12-6-8(16)2-4-10(12)14(18)13(9)17;8-6-7-4-2-1-3-5-7;7-5-1-3-6(8)4-2-5/h1-15,32H;1-6H;1-6H;1-4,8H,7H2
InChIKeyTZOWWOUUKBCITR-UHFFFAOYSA-N
MW1125.51 g/mol
LogP14.96
Rot. Bonds3

About 4-aminophenol;benzaldehyde;3,6-dibromophenanthrene-9,10-dione;4-(6,9-dibromo-2-phenylphenanthro[9,10-d]imidazol-3-yl)phenol

4-aminophenol;benzaldehyde;3,6-dibromophenanthrene-9,10-dione;4-(6,9-dibromo-2-phenylphenanthro[9,10-d]imidazol-3-yl)phenol (PubChem CID 161030750) has the molecular formula C54H35Br4N3O5 and a molecular weight of 1125.51 g/mol. Its IUPAC name is 4-aminophenol;benzaldehyde;3,6-dibromophenanthrene-9,10-dione;4-(6,9-dibromo-2-phenylphenanthro[9,10-d]imidazol-3-yl)phenol.

Molecular Properties

Compound Name4-aminophenol;benzaldehyde;3,6-dibromophenanthrene-9,10-dione;4-(6,9-dibromo-2-phenylphenanthro[9,10-d]imidazol-3-yl)phenol
PubChem CID161030750
Molecular FormulaC54H35Br4N3O5
Molecular Weight1125.51 g/mol
Exact Mass1120.93
IUPAC Name4-aminophenol;benzaldehyde;3,6-dibromophenanthrene-9,10-dione;4-(6,9-dibromo-2-phenylphenanthro[9,10-d]imidazol-3-yl)phenol
SMILESNc1ccc(O)cc1.O=C1C(=O)c2ccc(Br)cc2-c2cc(Br)ccc21.O=Cc1ccccc1.Oc1ccc(-n2c(-c3ccccc3)nc3c4ccc(Br)cc4c4cc(Br)ccc4c32)cc1
InChIInChI=1S/C27H16Br2N2O.C14H6Br2O2.C7H6O.C6H7NO/c28-17-6-12-21-23(14-17)24-15-18(29)7-13-22(24)26-25(21)30-27(16-4-2-1-3-5-16)31(26)19-8-10-20(32)11-9-19;15-7-1-3-9-11(5-7)12-6-8(16)2-4-10(12)14(18)13(9)17;8-6-7-4-2-1-3-5-7;7-5-1-3-6(8)4-2-5/h1-15,32H;1-6H;1-6H;1-4,8H,7H2
InChIKeyTZOWWOUUKBCITR-UHFFFAOYSA-N
XLogP14.96
TPSA135.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.51
LogP ≤ 514.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

acetic acid;aniline;azane;benzaldehyde;5,10-dibromo-2,3-diphenylphenanthro[9,10-d]imidazole;2,7-dibromophenanthrene-9,10-dione
CID 159393973
2-(4-bromophenyl)-3,6,9-triphenylphenanthro[9,10-d]imidazole
CID 171785865
2-(5,10-dibromo-3-phenylphenanthro[9,10-d]imidazol-2-yl)phenol
CID 142611847
3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole
CID 139176008
3-bromo-6-hydroxyphenanthrene-9,10-dione
CID 67151152
2-[4-(4-bromophenyl)phenyl]-3,4-diphenylimidazo[4,5-c]quinoline
CID 153490097
5-(2-phenylphenanthro[9,10-d]imidazol-3-yl)benzene-1,3-dicarboxylic acid
CID 163775550
2-(4-ethenylphenyl)-3-phenylphenanthro[9,10-d]imidazole
CID 174682704
11-phenyl-12-[4-[2-(4-phenylphenyl)phenanthro[9,10-d]imidazol-3-yl]phenyl]indolo[2,3-a]carbazole
CID 126500785
2,3-bis(4-bromophenyl)quinazolin-4-one
CID 3707353
4-[2-(4-aminophenyl)benzimidazol-1-yl]phenol
CID 132528735
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 4-aminophenol;benzaldehyde;3,6-dibromophenanthrene-9,10-dione;4-(6,9-dibromo-2-phenylphenanthro[9,10-d]imidazol-3-yl)phenol?
The IUPAC name of 4-aminophenol;benzaldehyde;3,6-dibromophenanthrene-9,10-dione;4-(6,9-dibromo-2-phenylphenanthro[9,10-d]imidazol-3-yl)phenol (CID 161030750) is 4-aminophenol;benzaldehyde;3,6-dibromophenanthrene-9,10-dione;4-(6,9-dibromo-2-phenylphenanthro[9,10-d]imidazol-3-yl)phenol.
What is the SMILES notation for 4-aminophenol;benzaldehyde;3,6-dibromophenanthrene-9,10-dione;4-(6,9-dibromo-2-phenylphenanthro[9,10-d]imidazol-3-yl)phenol?
The canonical SMILES for 4-aminophenol;benzaldehyde;3,6-dibromophenanthrene-9,10-dione;4-(6,9-dibromo-2-phenylphenanthro[9,10-d]imidazol-3-yl)phenol is Nc1ccc(O)cc1.O=C1C(=O)c2ccc(Br)cc2-c2cc(Br)ccc21.O=Cc1ccccc1.Oc1ccc(-n2c(-c3ccccc3)nc3c4ccc(Br)cc4c4cc(Br)ccc4c32)cc1.
What is the InChIKey of 4-aminophenol;benzaldehyde;3,6-dibromophenanthrene-9,10-dione;4-(6,9-dibromo-2-phenylphenanthro[9,10-d]imidazol-3-yl)phenol?
The InChIKey is TZOWWOUUKBCITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Br2N2O.C14H6Br2O2.C7H6O.C6H7NO/c28-17-6-12-21-23(14-17)24-15-18(29)7-13-22(24)26-25(21)30-27(16-4-2-1-3-5-16)31(26)19-8-10-20(32)11-9-19;15-7-1-3-9-11(5-7)12-6-8(16)2-4-10(12)14(18)13(9)17;8-6-7-4-2-1-3-5-7;7-5-1-3-6(8)4-2-5/h1-15,32H;1-6H;1-6H;1-4,8H,7H2.
What are the key properties of 4-aminophenol;benzaldehyde;3,6-dibromophenanthrene-9,10-dione;4-(6,9-dibromo-2-phenylphenanthro[9,10-d]imidazol-3-yl)phenol?
4-aminophenol;benzaldehyde;3,6-dibromophenanthrene-9,10-dione;4-(6,9-dibromo-2-phenylphenanthro[9,10-d]imidazol-3-yl)phenol has a molecular weight of 1125.51 g/mol, XLogP of 14.96, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminophenol;benzaldehyde;3,6-dibromophenanthrene-9,10-dione;4-(6,9-dibromo-2-phenylphenanthro[9,10-d]imidazol-3-yl)phenol is sourced from PubChem (CID 161030750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).