[4-[6-butoxy-5-[2-butoxy-6-[4-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone

C56H44N2O6S2 — CID 122212703

IUPAC[4-[6-butoxy-5-[2-butoxy-6-[4-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone
SMILESCCCCOc1ccc2cc(-c3ccc(C(=O)n4c(=S)oc5ccccc54)cc3)ccc2c1-c1c(OCCCC)ccc2cc(-c3ccc(C(=O)n4c(=S)oc5ccccc54)cc3)ccc12
InChIInChI=1S/C56H44N2O6S2/c1-3-5-31-61-49-29-25-41-33-39(35-15-19-37(20-16-35)53(59)57-45-11-7-9-13-47(45)63-55(57)65)23-27-43(41)51(49)52-44-28-24-40(34-42(44)26-30-50(52)62-32-6-4-2)36-17-21-38(22-18-36)54(60)58-46-12-8-10-14-48(46)64-56(58)66/h7-30,33-34H,3-6,31-32H2,1-2H3
InChIKeyPOSFBPYTUUFQIP-UHFFFAOYSA-N
MW905.11 g/mol
LogP15.28
Rot. Bonds13

About [4-[6-butoxy-5-[2-butoxy-6-[4-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone

[4-[6-butoxy-5-[2-butoxy-6-[4-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone (PubChem CID 122212703) has the molecular formula C56H44N2O6S2 and a molecular weight of 905.11 g/mol. Its IUPAC name is [4-[6-butoxy-5-[2-butoxy-6-[4-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[6-butoxy-5-[2-butoxy-6-[4-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone
PubChem CID122212703
Molecular FormulaC56H44N2O6S2
Molecular Weight905.11 g/mol
Exact Mass904.26
IUPAC Name[4-[6-butoxy-5-[2-butoxy-6-[4-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone
SMILESCCCCOc1ccc2cc(-c3ccc(C(=O)n4c(=S)oc5ccccc54)cc3)ccc2c1-c1c(OCCCC)ccc2cc(-c3ccc(C(=O)n4c(=S)oc5ccccc54)cc3)ccc12
InChIInChI=1S/C56H44N2O6S2/c1-3-5-31-61-49-29-25-41-33-39(35-15-19-37(20-16-35)53(59)57-45-11-7-9-13-47(45)63-55(57)65)23-27-43(41)51(49)52-44-28-24-40(34-42(44)26-30-50(52)62-32-6-4-2)36-17-21-38(22-18-36)54(60)58-46-12-8-10-14-48(46)64-56(58)66/h7-30,33-34H,3-6,31-32H2,1-2H3
InChIKeyPOSFBPYTUUFQIP-UHFFFAOYSA-N
XLogP15.28
TPSA88.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.11
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[6-butoxy-5-[2-butoxy-6-[4-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone?
The IUPAC name of [4-[6-butoxy-5-[2-butoxy-6-[4-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone (CID 122212703) is [4-[6-butoxy-5-[2-butoxy-6-[4-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone.
What is the SMILES notation for [4-[6-butoxy-5-[2-butoxy-6-[4-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone?
The canonical SMILES for [4-[6-butoxy-5-[2-butoxy-6-[4-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone is CCCCOc1ccc2cc(-c3ccc(C(=O)n4c(=S)oc5ccccc54)cc3)ccc2c1-c1c(OCCCC)ccc2cc(-c3ccc(C(=O)n4c(=S)oc5ccccc54)cc3)ccc12.
What is the InChIKey of [4-[6-butoxy-5-[2-butoxy-6-[4-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone?
The InChIKey is POSFBPYTUUFQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N2O6S2/c1-3-5-31-61-49-29-25-41-33-39(35-15-19-37(20-16-35)53(59)57-45-11-7-9-13-47(45)63-55(57)65)23-27-43(41)51(49)52-44-28-24-40(34-42(44)26-30-50(52)62-32-6-4-2)36-17-21-38(22-18-36)54(60)58-46-12-8-10-14-48(46)64-56(58)66/h7-30,33-34H,3-6,31-32H2,1-2H3.
What are the key properties of [4-[6-butoxy-5-[2-butoxy-6-[4-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone?
[4-[6-butoxy-5-[2-butoxy-6-[4-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone has a molecular weight of 905.11 g/mol, XLogP of 15.28, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-butoxy-5-[2-butoxy-6-[4-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone is sourced from PubChem (CID 122212703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).