11-[2,3,4,5,6-pentakis[2-[4-(4-dodecoxyphenyl)phenyl]ethynyl]phenoxy]undecyl 2-methylprop-2-enoate

C151H192O8 — CID 101162428

IUPAC11-[2,3,4,5,6-pentakis[2-[4-(4-dodecoxyphenyl)phenyl]ethynyl]phenoxy]undecyl 2-methylprop-2-enoate

SMILESC=C(C)C(=O)OCCCCCCCCCCCOc1c(C#Cc2ccc(-c3ccc(OCCCCCCCCCCCC)cc3)cc2)c(C#Cc2ccc(-c3ccc(OCCCCCCCCCCCC)cc3)cc2)c(C#Cc2ccc(-c3ccc(OCCCCCCCCCCCC)cc3)cc2)c(C#Cc2ccc(-c3ccc(OCCCCCCCCCCCC)cc3)cc2)c1C#Cc1ccc(-c2ccc(OCCCCCCCCCCCC)cc2)cc1

InChIInChI=1S/C151H192O8/c1-8-13-18-23-28-33-39-46-53-60-117-153-140-102-92-135(93-103-140)130-82-67-125(68-83-130)77-112-145-146(113-78-126-69-84-131(85-70-126)136-94-104-141(105-95-136)154-118-61-54-47-40-34-29-24-19-14-9-2)148(115-80-128-73-88-133(89-74-128)138-98-108-143(109-99-138)156-120-63-56-49-42-36-31-26-21-16-11-4)150(158-122-65-58-51-44-38-45-52-59-66-123-159-151(152)124(6)7)149(116-81-129-75-90-134(91-76-129)139-100-110-144(111-101-139)157-121-64-57-50-43-37-32-27-22-17-12-5)147(145)114-79-127-71-86-132(87-72-127)137-96-106-142(107-97-137)155-119-62-55-48-41-35-30-25-20-15-10-3/h67-76,82-111H,6,8-66,117-123H2,1-5,7H3

InChIKeyBGKDWFDRNREWGG-UHFFFAOYSA-N

MW2135.19 g/mol

LogP42.53

Rot. Bonds79

About 11-[2,3,4,5,6-pentakis[2-[4-(4-dodecoxyphenyl)phenyl]ethynyl]phenoxy]undecyl 2-methylprop-2-enoate

11-[2,3,4,5,6-pentakis[2-[4-(4-dodecoxyphenyl)phenyl]ethynyl]phenoxy]undecyl 2-methylprop-2-enoate (PubChem CID 101162428) has the molecular formula C151H192O8 and a molecular weight of 2135.19 g/mol. Its IUPAC name is 11-[2,3,4,5,6-pentakis[2-[4-(4-dodecoxyphenyl)phenyl]ethynyl]phenoxy]undecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name	11-[2,3,4,5,6-pentakis[2-[4-(4-dodecoxyphenyl)phenyl]ethynyl]phenoxy]undecyl 2-methylprop-2-enoate
PubChem CID	101162428
Molecular Formula	C151H192O8
Molecular Weight	2135.19 g/mol
Exact Mass	2133.46
IUPAC Name	11-[2,3,4,5,6-pentakis[2-[4-(4-dodecoxyphenyl)phenyl]ethynyl]phenoxy]undecyl 2-methylprop-2-enoate
SMILES	C=C(C)C(=O)OCCCCCCCCCCCOc1c(C#Cc2ccc(-c3ccc(OCCCCCCCCCCCC)cc3)cc2)c(C#Cc2ccc(-c3ccc(OCCCCCCCCCCCC)cc3)cc2)c(C#Cc2ccc(-c3ccc(OCCCCCCCCCCCC)cc3)cc2)c(C#Cc2ccc(-c3ccc(OCCCCCCCCCCCC)cc3)cc2)c1C#Cc1ccc(-c2ccc(OCCCCCCCCCCCC)cc2)cc1
InChI	InChI=1S/C151H192O8/c1-8-13-18-23-28-33-39-46-53-60-117-153-140-102-92-135(93-103-140)130-82-67-125(68-83-130)77-112-145-146(113-78-126-69-84-131(85-70-126)136-94-104-141(105-95-136)154-118-61-54-47-40-34-29-24-19-14-9-2)148(115-80-128-73-88-133(89-74-128)138-98-108-143(109-99-138)156-120-63-56-49-42-36-31-26-21-16-11-4)150(158-122-65-58-51-44-38-45-52-59-66-123-159-151(152)124(6)7)149(116-81-129-75-90-134(91-76-129)139-100-110-144(111-101-139)157-121-64-57-50-43-37-32-27-22-17-12-5)147(145)114-79-127-71-86-132(87-72-127)137-96-106-142(107-97-137)155-119-62-55-48-41-35-30-25-20-15-10-3/h67-76,82-111H,6,8-66,117-123H2,1-5,7H3
InChIKey	BGKDWFDRNREWGG-UHFFFAOYSA-N
XLogP	42.53
TPSA	81.68 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	79
Heavy Atoms	159
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2135.19
LogP ≤ 5	42.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11-[2,3,4,5,6-pentakis[2-[4-(4-dodecoxyphenyl)phenyl]ethynyl]phenoxy]undecyl 2-methylprop-2-enoate?

The IUPAC name of 11-[2,3,4,5,6-pentakis[2-[4-(4-dodecoxyphenyl)phenyl]ethynyl]phenoxy]undecyl 2-methylprop-2-enoate (CID 101162428) is 11-[2,3,4,5,6-pentakis[2-[4-(4-dodecoxyphenyl)phenyl]ethynyl]phenoxy]undecyl 2-methylprop-2-enoate.

What is the SMILES notation for 11-[2,3,4,5,6-pentakis[2-[4-(4-dodecoxyphenyl)phenyl]ethynyl]phenoxy]undecyl 2-methylprop-2-enoate?

The canonical SMILES for 11-[2,3,4,5,6-pentakis[2-[4-(4-dodecoxyphenyl)phenyl]ethynyl]phenoxy]undecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCOc1c(C#Cc2ccc(-c3ccc(OCCCCCCCCCCCC)cc3)cc2)c(C#Cc2ccc(-c3ccc(OCCCCCCCCCCCC)cc3)cc2)c(C#Cc2ccc(-c3ccc(OCCCCCCCCCCCC)cc3)cc2)c(C#Cc2ccc(-c3ccc(OCCCCCCCCCCCC)cc3)cc2)c1C#Cc1ccc(-c2ccc(OCCCCCCCCCCCC)cc2)cc1.

What is the InChIKey of 11-[2,3,4,5,6-pentakis[2-[4-(4-dodecoxyphenyl)phenyl]ethynyl]phenoxy]undecyl 2-methylprop-2-enoate?

The InChIKey is BGKDWFDRNREWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C151H192O8/c1-8-13-18-23-28-33-39-46-53-60-117-153-140-102-92-135(93-103-140)130-82-67-125(68-83-130)77-112-145-146(113-78-126-69-84-131(85-70-126)136-94-104-141(105-95-136)154-118-61-54-47-40-34-29-24-19-14-9-2)148(115-80-128-73-88-133(89-74-128)138-98-108-143(109-99-138)156-120-63-56-49-42-36-31-26-21-16-11-4)150(158-122-65-58-51-44-38-45-52-59-66-123-159-151(152)124(6)7)149(116-81-129-75-90-134(91-76-129)139-100-110-144(111-101-139)157-121-64-57-50-43-37-32-27-22-17-12-5)147(145)114-79-127-71-86-132(87-72-127)137-96-106-142(107-97-137)155-119-62-55-48-41-35-30-25-20-15-10-3/h67-76,82-111H,6,8-66,117-123H2,1-5,7H3.

What are the key properties of 11-[2,3,4,5,6-pentakis[2-[4-(4-dodecoxyphenyl)phenyl]ethynyl]phenoxy]undecyl 2-methylprop-2-enoate?

11-[2,3,4,5,6-pentakis[2-[4-(4-dodecoxyphenyl)phenyl]ethynyl]phenoxy]undecyl 2-methylprop-2-enoate has a molecular weight of 2135.19 g/mol, XLogP of 42.53, 79 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2,3,4,5,6-pentakis[2-[4-(4-dodecoxyphenyl)phenyl]ethynyl]phenoxy]undecyl 2-methylprop-2-enoate is sourced from PubChem (CID 101162428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).