4-[1-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-(methoxymethoxy)naphthalen-2-yl]phenol;5-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-[4-(methoxymethoxy)phenyl]naphthalen-2-ol

C50H44I2O8P2S2 — CID 161487682

IUPAC4-[1-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-(methoxymethoxy)naphthalen-2-yl]phenol;5-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-[4-(methoxymethoxy)phenyl]naphthalen-2-ol
SMILES[3H]/S(I)=P\Oc1ccc(Cc2c(-c3ccc(O)cc3)ccc3cc(OCOC)ccc23)cc1.[3H]/S(I)=P\Oc1ccc(Cc2c(-c3ccc(OCOC)cc3)ccc3cc(O)ccc23)cc1
InChIInChI=1S/2C25H22IO4PS/c1-28-16-29-21-10-4-18(5-11-21)23-12-6-19-15-20(27)7-13-24(19)25(23)14-17-2-8-22(9-3-17)30-31-32-26;1-28-16-29-22-11-13-24-19(15-22)6-12-23(18-4-7-20(27)8-5-18)25(24)14-17-2-9-21(10-3-17)30-31-32-26/h2*2-13,15,27,32H,14,16H2,1H3/i2*32T
InChIKeyWFEMGFPFQHBZAP-HVPRCOTISA-N
MW1156.80 g/mol
LogP14.21
Rot. Bonds16

About 4-[1-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-(methoxymethoxy)naphthalen-2-yl]phenol;5-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-[4-(methoxymethoxy)phenyl]naphthalen-2-ol

4-[1-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-(methoxymethoxy)naphthalen-2-yl]phenol;5-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-[4-(methoxymethoxy)phenyl]naphthalen-2-ol (PubChem CID 161487682) has the molecular formula C50H44I2O8P2S2 and a molecular weight of 1156.80 g/mol. Its IUPAC name is 4-[1-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-(methoxymethoxy)naphthalen-2-yl]phenol;5-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-[4-(methoxymethoxy)phenyl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[1-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-(methoxymethoxy)naphthalen-2-yl]phenol;5-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-[4-(methoxymethoxy)phenyl]naphthalen-2-ol
PubChem CID161487682
Molecular FormulaC50H44I2O8P2S2
Molecular Weight1156.80 g/mol
Exact Mass1156.02
IUPAC Name4-[1-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-(methoxymethoxy)naphthalen-2-yl]phenol;5-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-[4-(methoxymethoxy)phenyl]naphthalen-2-ol
SMILES[3H]/S(I)=P\Oc1ccc(Cc2c(-c3ccc(O)cc3)ccc3cc(OCOC)ccc23)cc1.[3H]/S(I)=P\Oc1ccc(Cc2c(-c3ccc(OCOC)cc3)ccc3cc(O)ccc23)cc1
InChIInChI=1S/2C25H22IO4PS/c1-28-16-29-21-10-4-18(5-11-21)23-12-6-19-15-20(27)7-13-24(19)25(23)14-17-2-8-22(9-3-17)30-31-32-26;1-28-16-29-22-11-13-24-19(15-22)6-12-23(18-4-7-20(27)8-5-18)25(24)14-17-2-9-21(10-3-17)30-31-32-26/h2*2-13,15,27,32H,14,16H2,1H3/i2*32T
InChIKeyWFEMGFPFQHBZAP-HVPRCOTISA-N
XLogP14.21
TPSA95.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001156.80
LogP ≤ 514.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[1-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-(methoxymethoxy)naphthalen-2-yl]phenol;5-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-[4-(methoxymethoxy)phenyl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-(methoxymethoxy)naphthalen-2-yl]phenol;5-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-[4-(methoxymethoxy)phenyl]naphthalen-2-ol?
The IUPAC name of 4-[1-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-(methoxymethoxy)naphthalen-2-yl]phenol;5-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-[4-(methoxymethoxy)phenyl]naphthalen-2-ol (CID 161487682) is 4-[1-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-(methoxymethoxy)naphthalen-2-yl]phenol;5-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-[4-(methoxymethoxy)phenyl]naphthalen-2-ol.
What is the SMILES notation for 4-[1-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-(methoxymethoxy)naphthalen-2-yl]phenol;5-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-[4-(methoxymethoxy)phenyl]naphthalen-2-ol?
The canonical SMILES for 4-[1-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-(methoxymethoxy)naphthalen-2-yl]phenol;5-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-[4-(methoxymethoxy)phenyl]naphthalen-2-ol is [3H]/S(I)=P\Oc1ccc(Cc2c(-c3ccc(O)cc3)ccc3cc(OCOC)ccc23)cc1.[3H]/S(I)=P\Oc1ccc(Cc2c(-c3ccc(OCOC)cc3)ccc3cc(O)ccc23)cc1.
What is the InChIKey of 4-[1-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-(methoxymethoxy)naphthalen-2-yl]phenol;5-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-[4-(methoxymethoxy)phenyl]naphthalen-2-ol?
The InChIKey is WFEMGFPFQHBZAP-HVPRCOTISA-N. The full InChI is InChI=1S/2C25H22IO4PS/c1-28-16-29-21-10-4-18(5-11-21)23-12-6-19-15-20(27)7-13-24(19)25(23)14-17-2-8-22(9-3-17)30-31-32-26;1-28-16-29-22-11-13-24-19(15-22)6-12-23(18-4-7-20(27)8-5-18)25(24)14-17-2-9-21(10-3-17)30-31-32-26/h2*2-13,15,27,32H,14,16H2,1H3/i2*32T.
What are the key properties of 4-[1-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-(methoxymethoxy)naphthalen-2-yl]phenol;5-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-[4-(methoxymethoxy)phenyl]naphthalen-2-ol?
4-[1-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-(methoxymethoxy)naphthalen-2-yl]phenol;5-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-[4-(methoxymethoxy)phenyl]naphthalen-2-ol has a molecular weight of 1156.80 g/mol, XLogP of 14.21, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-(methoxymethoxy)naphthalen-2-yl]phenol;5-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-[4-(methoxymethoxy)phenyl]naphthalen-2-ol is sourced from PubChem (CID 161487682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).