1-(2-hydroxy-9,10-dimethylbenzo[a]phenazin-1-yl)-9,10-dimethylbenzo[a]phenazin-2-ol

C36H26N4O2 — CID 136911102

IUPAC1-(2-hydroxy-9,10-dimethylbenzo[a]phenazin-1-yl)-9,10-dimethylbenzo[a]phenazin-2-ol
SMILESCc1cc2nc3ccc4ccc(O)c(-c5c(O)ccc6ccc7nc8cc(C)c(C)cc8nc7c56)c4c3nc2cc1C
InChIInChI=1S/C36H26N4O2/c1-17-13-25-27(15-19(17)3)39-35-23(37-25)9-5-21-7-11-29(41)33(31(21)35)34-30(42)12-8-22-6-10-24-36(32(22)34)40-28-16-20(4)18(2)14-26(28)38-24/h5-16,41-42H,1-4H3
InChIKeyKRYNDQDEWHXGJY-UHFFFAOYSA-N
MW546.63 g/mol
LogP8.50
Rot. Bonds1

About 1-(2-hydroxy-9,10-dimethylbenzo[a]phenazin-1-yl)-9,10-dimethylbenzo[a]phenazin-2-ol

1-(2-hydroxy-9,10-dimethylbenzo[a]phenazin-1-yl)-9,10-dimethylbenzo[a]phenazin-2-ol (PubChem CID 136911102) has the molecular formula C36H26N4O2 and a molecular weight of 546.63 g/mol. Its IUPAC name is 1-(2-hydroxy-9,10-dimethylbenzo[a]phenazin-1-yl)-9,10-dimethylbenzo[a]phenazin-2-ol.

Molecular Properties

Compound Name1-(2-hydroxy-9,10-dimethylbenzo[a]phenazin-1-yl)-9,10-dimethylbenzo[a]phenazin-2-ol
PubChem CID136911102
Molecular FormulaC36H26N4O2
Molecular Weight546.63 g/mol
Exact Mass546.21
IUPAC Name1-(2-hydroxy-9,10-dimethylbenzo[a]phenazin-1-yl)-9,10-dimethylbenzo[a]phenazin-2-ol
SMILESCc1cc2nc3ccc4ccc(O)c(-c5c(O)ccc6ccc7nc8cc(C)c(C)cc8nc7c56)c4c3nc2cc1C
InChIInChI=1S/C36H26N4O2/c1-17-13-25-27(15-19(17)3)39-35-23(37-25)9-5-21-7-11-29(41)33(31(21)35)34-30(42)12-8-22-6-10-24-36(32(22)34)40-28-16-20(4)18(2)14-26(28)38-24/h5-16,41-42H,1-4H3
InChIKeyKRYNDQDEWHXGJY-UHFFFAOYSA-N
XLogP8.50
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-(2-hydroxy-9,10-dimethylbenzo[a]phenazin-1-yl)-9,10-dimethylbenzo[a]phenazin-2-ol with MolForge

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Related Compounds

1-(2-hydroxybenzo[a]phenazin-1-yl)benzo[a]phenazin-2-ol
CID 136911100
1-(9,10-dimethylbenzo[a]phenazin-5-yl)naphthalen-2-ol
CID 155907103
8-methylphenazin-1-ol
CID 137287576
3-methylbenzo[i]phenazin-4-ol
CID 158641487
2-hydroxy-N-[1-[4-[N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]-7,8-dimethylphenazin-1-yl]ethylideneamino]benzamide
CID 6711660
8-methoxyphenazin-1-ol
CID 138967481
4-methylacridin-3-ol
CID 135711163
6,8-dimethylphenazin-1-ol
CID 137281639
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylphenol
CID 136751417
4,7,11,12,19-pentamethyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9(14),10,12,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol
CID 143692471
1,3,8-trimethylphenazine
CID 146170130
5-(2,7-dihydroxynaphthalen-1-yl)-9,10-dimethyl-7H-benzo[a]phenazin-2-one
CID 155907112

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-9,10-dimethylbenzo[a]phenazin-1-yl)-9,10-dimethylbenzo[a]phenazin-2-ol?
The IUPAC name of 1-(2-hydroxy-9,10-dimethylbenzo[a]phenazin-1-yl)-9,10-dimethylbenzo[a]phenazin-2-ol (CID 136911102) is 1-(2-hydroxy-9,10-dimethylbenzo[a]phenazin-1-yl)-9,10-dimethylbenzo[a]phenazin-2-ol.
What is the SMILES notation for 1-(2-hydroxy-9,10-dimethylbenzo[a]phenazin-1-yl)-9,10-dimethylbenzo[a]phenazin-2-ol?
The canonical SMILES for 1-(2-hydroxy-9,10-dimethylbenzo[a]phenazin-1-yl)-9,10-dimethylbenzo[a]phenazin-2-ol is Cc1cc2nc3ccc4ccc(O)c(-c5c(O)ccc6ccc7nc8cc(C)c(C)cc8nc7c56)c4c3nc2cc1C.
What is the InChIKey of 1-(2-hydroxy-9,10-dimethylbenzo[a]phenazin-1-yl)-9,10-dimethylbenzo[a]phenazin-2-ol?
The InChIKey is KRYNDQDEWHXGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4O2/c1-17-13-25-27(15-19(17)3)39-35-23(37-25)9-5-21-7-11-29(41)33(31(21)35)34-30(42)12-8-22-6-10-24-36(32(22)34)40-28-16-20(4)18(2)14-26(28)38-24/h5-16,41-42H,1-4H3.
What are the key properties of 1-(2-hydroxy-9,10-dimethylbenzo[a]phenazin-1-yl)-9,10-dimethylbenzo[a]phenazin-2-ol?
1-(2-hydroxy-9,10-dimethylbenzo[a]phenazin-1-yl)-9,10-dimethylbenzo[a]phenazin-2-ol has a molecular weight of 546.63 g/mol, XLogP of 8.50, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-9,10-dimethylbenzo[a]phenazin-1-yl)-9,10-dimethylbenzo[a]phenazin-2-ol is sourced from PubChem (CID 136911102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).