(1,3,6,8-tetratert-butyl-9-heptadecyl-10-methyl-10H-anthracen-9-yl) dihydrogen phosphite

C48H81O3P — CID 54348479

IUPAC(1,3,6,8-tetratert-butyl-9-heptadecyl-10-methyl-10H-anthracen-9-yl) dihydrogen phosphite
SMILESCCCCCCCCCCCCCCCCCC1(OP(O)O)c2c(cc(C(C)(C)C)cc2C(C)(C)C)C(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c21
InChIInChI=1S/C48H81O3P/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-48(51-52(49)50)42-38(31-36(44(3,4)5)33-40(42)46(9,10)11)35(2)39-32-37(45(6,7)8)34-41(43(39)48)47(12,13)14/h31-35,49-50H,15-30H2,1-14H3
InChIKeyUDZFRIGOLWFLFZ-UHFFFAOYSA-N
MW737.15 g/mol
LogP15.07
Rot. Bonds18

About (1,3,6,8-tetratert-butyl-9-heptadecyl-10-methyl-10H-anthracen-9-yl) dihydrogen phosphite

(1,3,6,8-tetratert-butyl-9-heptadecyl-10-methyl-10H-anthracen-9-yl) dihydrogen phosphite (PubChem CID 54348479) has the molecular formula C48H81O3P and a molecular weight of 737.15 g/mol. Its IUPAC name is (1,3,6,8-tetratert-butyl-9-heptadecyl-10-methyl-10H-anthracen-9-yl) dihydrogen phosphite.

Molecular Properties

Compound Name(1,3,6,8-tetratert-butyl-9-heptadecyl-10-methyl-10H-anthracen-9-yl) dihydrogen phosphite
PubChem CID54348479
Molecular FormulaC48H81O3P
Molecular Weight737.15 g/mol
Exact Mass736.59
IUPAC Name(1,3,6,8-tetratert-butyl-9-heptadecyl-10-methyl-10H-anthracen-9-yl) dihydrogen phosphite
SMILESCCCCCCCCCCCCCCCCCC1(OP(O)O)c2c(cc(C(C)(C)C)cc2C(C)(C)C)C(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c21
InChIInChI=1S/C48H81O3P/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-48(51-52(49)50)42-38(31-36(44(3,4)5)33-40(42)46(9,10)11)35(2)39-32-37(45(6,7)8)34-41(43(39)48)47(12,13)14/h31-35,49-50H,15-30H2,1-14H3
InChIKeyUDZFRIGOLWFLFZ-UHFFFAOYSA-N
XLogP15.07
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.15
LogP ≤ 515.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3,6,8-tetratert-butyl-9-heptadecyl-10-methyl-10H-anthracen-9-yl) dihydrogen phosphite?
The IUPAC name of (1,3,6,8-tetratert-butyl-9-heptadecyl-10-methyl-10H-anthracen-9-yl) dihydrogen phosphite (CID 54348479) is (1,3,6,8-tetratert-butyl-9-heptadecyl-10-methyl-10H-anthracen-9-yl) dihydrogen phosphite.
What is the SMILES notation for (1,3,6,8-tetratert-butyl-9-heptadecyl-10-methyl-10H-anthracen-9-yl) dihydrogen phosphite?
The canonical SMILES for (1,3,6,8-tetratert-butyl-9-heptadecyl-10-methyl-10H-anthracen-9-yl) dihydrogen phosphite is CCCCCCCCCCCCCCCCCC1(OP(O)O)c2c(cc(C(C)(C)C)cc2C(C)(C)C)C(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c21.
What is the InChIKey of (1,3,6,8-tetratert-butyl-9-heptadecyl-10-methyl-10H-anthracen-9-yl) dihydrogen phosphite?
The InChIKey is UDZFRIGOLWFLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H81O3P/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-48(51-52(49)50)42-38(31-36(44(3,4)5)33-40(42)46(9,10)11)35(2)39-32-37(45(6,7)8)34-41(43(39)48)47(12,13)14/h31-35,49-50H,15-30H2,1-14H3.
What are the key properties of (1,3,6,8-tetratert-butyl-9-heptadecyl-10-methyl-10H-anthracen-9-yl) dihydrogen phosphite?
(1,3,6,8-tetratert-butyl-9-heptadecyl-10-methyl-10H-anthracen-9-yl) dihydrogen phosphite has a molecular weight of 737.15 g/mol, XLogP of 15.07, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,6,8-tetratert-butyl-9-heptadecyl-10-methyl-10H-anthracen-9-yl) dihydrogen phosphite is sourced from PubChem (CID 54348479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).