6-butyl-1-[4-[6-butyl-2,3-bis(methoxymethoxy)naphthalen-1-yl]phenyl]-2,3-bis(methoxymethoxy)naphthalene

C42H50O8 — CID 122404250

IUPAC6-butyl-1-[4-[6-butyl-2,3-bis(methoxymethoxy)naphthalen-1-yl]phenyl]-2,3-bis(methoxymethoxy)naphthalene
SMILESCCCCc1ccc2c(-c3ccc(-c4c(OCOC)c(OCOC)cc5cc(CCCC)ccc45)cc3)c(OCOC)c(OCOC)cc2c1
InChIInChI=1S/C42H50O8/c1-7-9-11-29-13-19-35-33(21-29)23-37(47-25-43-3)41(49-27-45-5)39(35)31-15-17-32(18-16-31)40-36-20-14-30(12-10-8-2)22-34(36)24-38(48-26-44-4)42(40)50-28-46-6/h13-24H,7-12,25-28H2,1-6H3
InChIKeyWZZUEGKFZUNIRC-UHFFFAOYSA-N
MW682.85 g/mol
LogP9.94
Rot. Bonds20

About 6-butyl-1-[4-[6-butyl-2,3-bis(methoxymethoxy)naphthalen-1-yl]phenyl]-2,3-bis(methoxymethoxy)naphthalene

6-butyl-1-[4-[6-butyl-2,3-bis(methoxymethoxy)naphthalen-1-yl]phenyl]-2,3-bis(methoxymethoxy)naphthalene (PubChem CID 122404250) has the molecular formula C42H50O8 and a molecular weight of 682.85 g/mol. Its IUPAC name is 6-butyl-1-[4-[6-butyl-2,3-bis(methoxymethoxy)naphthalen-1-yl]phenyl]-2,3-bis(methoxymethoxy)naphthalene.

Molecular Properties

Compound Name6-butyl-1-[4-[6-butyl-2,3-bis(methoxymethoxy)naphthalen-1-yl]phenyl]-2,3-bis(methoxymethoxy)naphthalene
PubChem CID122404250
Molecular FormulaC42H50O8
Molecular Weight682.85 g/mol
Exact Mass682.35
IUPAC Name6-butyl-1-[4-[6-butyl-2,3-bis(methoxymethoxy)naphthalen-1-yl]phenyl]-2,3-bis(methoxymethoxy)naphthalene
SMILESCCCCc1ccc2c(-c3ccc(-c4c(OCOC)c(OCOC)cc5cc(CCCC)ccc45)cc3)c(OCOC)c(OCOC)cc2c1
InChIInChI=1S/C42H50O8/c1-7-9-11-29-13-19-35-33(21-29)23-37(47-25-43-3)41(49-27-45-5)39(35)31-15-17-32(18-16-31)40-36-20-14-30(12-10-8-2)22-34(36)24-38(48-26-44-4)42(40)50-28-46-6/h13-24H,7-12,25-28H2,1-6H3
InChIKeyWZZUEGKFZUNIRC-UHFFFAOYSA-N
XLogP9.94
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.85
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-1-[4-[6-butyl-2,3-bis(methoxymethoxy)naphthalen-1-yl]phenyl]-2,3-bis(methoxymethoxy)naphthalene?
The IUPAC name of 6-butyl-1-[4-[6-butyl-2,3-bis(methoxymethoxy)naphthalen-1-yl]phenyl]-2,3-bis(methoxymethoxy)naphthalene (CID 122404250) is 6-butyl-1-[4-[6-butyl-2,3-bis(methoxymethoxy)naphthalen-1-yl]phenyl]-2,3-bis(methoxymethoxy)naphthalene.
What is the SMILES notation for 6-butyl-1-[4-[6-butyl-2,3-bis(methoxymethoxy)naphthalen-1-yl]phenyl]-2,3-bis(methoxymethoxy)naphthalene?
The canonical SMILES for 6-butyl-1-[4-[6-butyl-2,3-bis(methoxymethoxy)naphthalen-1-yl]phenyl]-2,3-bis(methoxymethoxy)naphthalene is CCCCc1ccc2c(-c3ccc(-c4c(OCOC)c(OCOC)cc5cc(CCCC)ccc45)cc3)c(OCOC)c(OCOC)cc2c1.
What is the InChIKey of 6-butyl-1-[4-[6-butyl-2,3-bis(methoxymethoxy)naphthalen-1-yl]phenyl]-2,3-bis(methoxymethoxy)naphthalene?
The InChIKey is WZZUEGKFZUNIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50O8/c1-7-9-11-29-13-19-35-33(21-29)23-37(47-25-43-3)41(49-27-45-5)39(35)31-15-17-32(18-16-31)40-36-20-14-30(12-10-8-2)22-34(36)24-38(48-26-44-4)42(40)50-28-46-6/h13-24H,7-12,25-28H2,1-6H3.
What are the key properties of 6-butyl-1-[4-[6-butyl-2,3-bis(methoxymethoxy)naphthalen-1-yl]phenyl]-2,3-bis(methoxymethoxy)naphthalene?
6-butyl-1-[4-[6-butyl-2,3-bis(methoxymethoxy)naphthalen-1-yl]phenyl]-2,3-bis(methoxymethoxy)naphthalene has a molecular weight of 682.85 g/mol, XLogP of 9.94, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1-[4-[6-butyl-2,3-bis(methoxymethoxy)naphthalen-1-yl]phenyl]-2,3-bis(methoxymethoxy)naphthalene is sourced from PubChem (CID 122404250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).