bis(butan-1-ol);bis(10-(10-hydroxyphenanthren-9-yl)phenanthren-9-ol);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dichloride;dihydrate

C76H74Cl2N2O8 — CID 139039206

IUPACbis(butan-1-ol);bis(10-(10-hydroxyphenanthren-9-yl)phenanthren-9-ol);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dichloride;dihydrate
SMILESCCCCO.CCCCO.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.O.O.Oc1c(-c2c(O)c3ccccc3c3ccccc23)c2ccccc2c2ccccc12.Oc1c(-c2c(O)c3ccccc3c3ccccc23)c2ccccc2c2ccccc12.[Cl-].[Cl-]
InChIInChI=1S/2C28H18O2.C12H14N2.2C4H10O.2ClH.2H2O/c2*29-27-23-15-7-3-11-19(23)17-9-1-5-13-21(17)25(27)26-22-14-6-2-10-18(22)20-12-4-8-16-24(20)28(26)30;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-2-3-4-5;;;;/h2*1-16,29-30H;3-10H,1-2H3;2*5H,2-4H2,1H3;2*1H;2*1H2/q;;+2;;;;;;/p-2
InChIKeyLXUIASDJWYZQME-UHFFFAOYSA-L
MW1214.34 g/mol
LogP9.67
Rot. Bonds7

About bis(butan-1-ol);bis(10-(10-hydroxyphenanthren-9-yl)phenanthren-9-ol);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dichloride;dihydrate

bis(butan-1-ol);bis(10-(10-hydroxyphenanthren-9-yl)phenanthren-9-ol);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dichloride;dihydrate (PubChem CID 139039206) has the molecular formula C76H74Cl2N2O8 and a molecular weight of 1214.34 g/mol. Its IUPAC name is bis(butan-1-ol);bis(10-(10-hydroxyphenanthren-9-yl)phenanthren-9-ol);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dichloride;dihydrate.

Molecular Properties

Compound Namebis(butan-1-ol);bis(10-(10-hydroxyphenanthren-9-yl)phenanthren-9-ol);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dichloride;dihydrate
PubChem CID139039206
Molecular FormulaC76H74Cl2N2O8
Molecular Weight1214.34 g/mol
Exact Mass1212.48
IUPAC Namebis(butan-1-ol);bis(10-(10-hydroxyphenanthren-9-yl)phenanthren-9-ol);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dichloride;dihydrate
SMILESCCCCO.CCCCO.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.O.O.Oc1c(-c2c(O)c3ccccc3c3ccccc23)c2ccccc2c2ccccc12.Oc1c(-c2c(O)c3ccccc3c3ccccc23)c2ccccc2c2ccccc12.[Cl-].[Cl-]
InChIInChI=1S/2C28H18O2.C12H14N2.2C4H10O.2ClH.2H2O/c2*29-27-23-15-7-3-11-19(23)17-9-1-5-13-21(17)25(27)26-22-14-6-2-10-18(22)20-12-4-8-16-24(20)28(26)30;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-2-3-4-5;;;;/h2*1-16,29-30H;3-10H,1-2H3;2*5H,2-4H2,1H3;2*1H;2*1H2/q;;+2;;;;;;/p-2
InChIKeyLXUIASDJWYZQME-UHFFFAOYSA-L
XLogP9.67
TPSA192.14 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001214.34
LogP ≤ 59.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-[4-(Pyridin-4-ylmethyl)phenyl]naphthalen-2-ol
CID 46901929
1-[[Ethyl(pyridin-4-ylmethyl)amino]methyl]naphthalen-2-ol
CID 2396090
6-(3-Hydroxyphenyl)-1-(pyridin-3-yl)-2-naphthol
CID 24970356
6-(3-Hydroxyphenyl)-1-(pyridin-4-yl)-2-naphthol
CID 135955190
2-Pyridin-4-ylmethyl-naphthalen-1-ol
CID 15617862
6-(4-(2-Methyl-1-(pyridin-4-yl)prop-1-enyl)phenyl)naphthalen-2-ol
CID 46854760
6-(3-Pyridin-4-ylphenyl)naphthalen-2-ol
CID 24936181
13-Hydroxy-10,16-dipyridin-3-yl-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 146294472
6-(3-Pyridin-3-ylphenyl)naphthalen-2-ol
CID 44446314
[1-[(2-Hydroxynaphthalen-1-yl)-pyridin-4-ylmethyl]piperidin-4-yl] acetate
CID 56658707
1-[(2-Hydroxynaphthalen-1-yl)-pyridin-4-ylmethyl]piperidin-4-ol
CID 56662189
1-[(2-Hydroxynaphthalen-1-yl)-pyridin-2-ylmethyl]piperidin-4-ol
CID 56675931

Frequently Asked Questions

What is the IUPAC name of bis(butan-1-ol);bis(10-(10-hydroxyphenanthren-9-yl)phenanthren-9-ol);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dichloride;dihydrate?
The IUPAC name of bis(butan-1-ol);bis(10-(10-hydroxyphenanthren-9-yl)phenanthren-9-ol);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dichloride;dihydrate (CID 139039206) is bis(butan-1-ol);bis(10-(10-hydroxyphenanthren-9-yl)phenanthren-9-ol);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dichloride;dihydrate.
What is the SMILES notation for bis(butan-1-ol);bis(10-(10-hydroxyphenanthren-9-yl)phenanthren-9-ol);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dichloride;dihydrate?
The canonical SMILES for bis(butan-1-ol);bis(10-(10-hydroxyphenanthren-9-yl)phenanthren-9-ol);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dichloride;dihydrate is CCCCO.CCCCO.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.O.O.Oc1c(-c2c(O)c3ccccc3c3ccccc23)c2ccccc2c2ccccc12.Oc1c(-c2c(O)c3ccccc3c3ccccc23)c2ccccc2c2ccccc12.[Cl-].[Cl-].
What is the InChIKey of bis(butan-1-ol);bis(10-(10-hydroxyphenanthren-9-yl)phenanthren-9-ol);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dichloride;dihydrate?
The InChIKey is LXUIASDJWYZQME-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H18O2.C12H14N2.2C4H10O.2ClH.2H2O/c2*29-27-23-15-7-3-11-19(23)17-9-1-5-13-21(17)25(27)26-22-14-6-2-10-18(22)20-12-4-8-16-24(20)28(26)30;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-2-3-4-5;;;;/h2*1-16,29-30H;3-10H,1-2H3;2*5H,2-4H2,1H3;2*1H;2*1H2/q;;+2;;;;;;/p-2.
What are the key properties of bis(butan-1-ol);bis(10-(10-hydroxyphenanthren-9-yl)phenanthren-9-ol);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dichloride;dihydrate?
bis(butan-1-ol);bis(10-(10-hydroxyphenanthren-9-yl)phenanthren-9-ol);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dichloride;dihydrate has a molecular weight of 1214.34 g/mol, XLogP of 9.67, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-1-ol);bis(10-(10-hydroxyphenanthren-9-yl)phenanthren-9-ol);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dichloride;dihydrate is sourced from PubChem (CID 139039206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).