[4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-diazo-5-methylsulfonylnaphthalen-1-one;methane

C45H50N2O6S — CID 161336417

IUPAC[4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-diazo-5-methylsulfonylnaphthalen-1-one;methane
SMILESC.C.COc1ccc(C(C)(c2ccc(OC)cc2)c2ccc(C(C)(C)c3ccc(CO)cc3)cc2)cc1.CS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O
InChIInChI=1S/C32H34O3.C11H8N2O3S.2CH4/c1-31(2,24-8-6-23(22-33)7-9-24)25-10-12-26(13-11-25)32(3,27-14-18-29(34-4)19-15-27)28-16-20-30(35-5)21-17-28;1-17(15,16)10-4-2-3-8-7(10)5-6-9(13-12)11(8)14;;/h6-21,33H,22H2,1-5H3;2-6H,1H3;2*1H4
InChIKeyVMCBNNICVDAXMG-UHFFFAOYSA-N
MW746.97 g/mol
LogP9.12
Rot. Bonds9

About [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-diazo-5-methylsulfonylnaphthalen-1-one;methane

[4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-diazo-5-methylsulfonylnaphthalen-1-one;methane (PubChem CID 161336417) has the molecular formula C45H50N2O6S and a molecular weight of 746.97 g/mol. Its IUPAC name is [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-diazo-5-methylsulfonylnaphthalen-1-one;methane.

Molecular Properties

Compound Name[4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-diazo-5-methylsulfonylnaphthalen-1-one;methane
PubChem CID161336417
Molecular FormulaC45H50N2O6S
Molecular Weight746.97 g/mol
Exact Mass746.34
IUPAC Name[4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-diazo-5-methylsulfonylnaphthalen-1-one;methane
SMILESC.C.COc1ccc(C(C)(c2ccc(OC)cc2)c2ccc(C(C)(C)c3ccc(CO)cc3)cc2)cc1.CS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O
InChIInChI=1S/C32H34O3.C11H8N2O3S.2CH4/c1-31(2,24-8-6-23(22-33)7-9-24)25-10-12-26(13-11-25)32(3,27-14-18-29(34-4)19-15-27)28-16-20-30(35-5)21-17-28;1-17(15,16)10-4-2-3-8-7(10)5-6-9(13-12)11(8)14;;/h6-21,33H,22H2,1-5H3;2-6H,1H3;2*1H4
InChIKeyVMCBNNICVDAXMG-UHFFFAOYSA-N
XLogP9.12
TPSA126.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.97
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenyl]methanol
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(4-methoxyphenyl)methanol
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CID 159472943
N-[(4-methoxyphenyl)methyl]-2-methylsulfonylbenzamide
CID 7959595
1-methoxy-4-[1-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-1-(4-methylphenyl)ethyl]benzene
CID 118446717
methane;1-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
CID 161249508
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CID 142526629
2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one
CID 159572893
5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
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[3-tert-butyl-5-(4-methoxybenzoyl)phenyl]-[4-(hydroxymethyl)phenyl]methanone
CID 90132217

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-diazo-5-methylsulfonylnaphthalen-1-one;methane?
The IUPAC name of [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-diazo-5-methylsulfonylnaphthalen-1-one;methane (CID 161336417) is [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-diazo-5-methylsulfonylnaphthalen-1-one;methane.
What is the SMILES notation for [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-diazo-5-methylsulfonylnaphthalen-1-one;methane?
The canonical SMILES for [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-diazo-5-methylsulfonylnaphthalen-1-one;methane is C.C.COc1ccc(C(C)(c2ccc(OC)cc2)c2ccc(C(C)(C)c3ccc(CO)cc3)cc2)cc1.CS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O.
What is the InChIKey of [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-diazo-5-methylsulfonylnaphthalen-1-one;methane?
The InChIKey is VMCBNNICVDAXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O3.C11H8N2O3S.2CH4/c1-31(2,24-8-6-23(22-33)7-9-24)25-10-12-26(13-11-25)32(3,27-14-18-29(34-4)19-15-27)28-16-20-30(35-5)21-17-28;1-17(15,16)10-4-2-3-8-7(10)5-6-9(13-12)11(8)14;;/h6-21,33H,22H2,1-5H3;2-6H,1H3;2*1H4.
What are the key properties of [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-diazo-5-methylsulfonylnaphthalen-1-one;methane?
[4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-diazo-5-methylsulfonylnaphthalen-1-one;methane has a molecular weight of 746.97 g/mol, XLogP of 9.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-diazo-5-methylsulfonylnaphthalen-1-one;methane is sourced from PubChem (CID 161336417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).