pentadecakis-phenyl 1-methylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate

C137H126O30 — CID 88530505

IUPACpentadecakis-phenyl 1-methylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
SMILESCCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C137H126O30/c1-3-94(124(139)154-109-51-21-5-22-52-109)80-96(126(141)156-111-55-25-7-26-56-111)82-98(128(143)158-113-59-29-9-30-60-113)84-100(130(145)160-115-63-33-11-34-64-115)86-102(132(147)162-117-67-37-13-38-68-117)88-104(134(149)164-119-71-41-15-42-72-119)90-106(136(151)166-121-75-45-17-46-76-121)92-107(137(152)167-122-77-47-18-48-78-122)91-105(135(150)165-120-73-43-16-44-74-120)89-103(133(148)163-118-69-39-14-40-70-118)87-101(131(146)161-116-65-35-12-36-66-116)85-99(129(144)159-114-61-31-10-32-62-114)83-97(127(142)157-112-57-27-8-28-58-112)81-95(125(140)155-110-53-23-6-24-54-110)79-93(2)123(138)153-108-49-19-4-20-50-108/h4-78,93-107H,3,79-92H2,1-2H3
InChIKeyBXTUVRLJUPDTPW-UHFFFAOYSA-N
MW2252.48 g/mol
LogP25.20
Rot. Bonds59

About pentadecakis-phenyl 1-methylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate

pentadecakis-phenyl 1-methylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate (PubChem CID 88530505) has the molecular formula C137H126O30 and a molecular weight of 2252.48 g/mol. Its IUPAC name is pentadecakis-phenyl 1-methylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate.

Molecular Properties

Compound Namepentadecakis-phenyl 1-methylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
PubChem CID88530505
Molecular FormulaC137H126O30
Molecular Weight2252.48 g/mol
Exact Mass2250.83
IUPAC Namepentadecakis-phenyl 1-methylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
SMILESCCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C137H126O30/c1-3-94(124(139)154-109-51-21-5-22-52-109)80-96(126(141)156-111-55-25-7-26-56-111)82-98(128(143)158-113-59-29-9-30-60-113)84-100(130(145)160-115-63-33-11-34-64-115)86-102(132(147)162-117-67-37-13-38-68-117)88-104(134(149)164-119-71-41-15-42-72-119)90-106(136(151)166-121-75-45-17-46-76-121)92-107(137(152)167-122-77-47-18-48-78-122)91-105(135(150)165-120-73-43-16-44-74-120)89-103(133(148)163-118-69-39-14-40-70-118)87-101(131(146)161-116-65-35-12-36-66-116)85-99(129(144)159-114-61-31-10-32-62-114)83-97(127(142)157-112-57-27-8-28-58-112)81-95(125(140)155-110-53-23-6-24-54-110)79-93(2)123(138)153-108-49-19-4-20-50-108/h4-78,93-107H,3,79-92H2,1-2H3
InChIKeyBXTUVRLJUPDTPW-UHFFFAOYSA-N
XLogP25.20
TPSA394.50 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds59
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002252.48
LogP ≤ 525.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentadecakis-phenyl 1-methylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate?
The IUPAC name of pentadecakis-phenyl 1-methylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate (CID 88530505) is pentadecakis-phenyl 1-methylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate.
What is the SMILES notation for pentadecakis-phenyl 1-methylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate?
The canonical SMILES for pentadecakis-phenyl 1-methylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate is CCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of pentadecakis-phenyl 1-methylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate?
The InChIKey is BXTUVRLJUPDTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C137H126O30/c1-3-94(124(139)154-109-51-21-5-22-52-109)80-96(126(141)156-111-55-25-7-26-56-111)82-98(128(143)158-113-59-29-9-30-60-113)84-100(130(145)160-115-63-33-11-34-64-115)86-102(132(147)162-117-67-37-13-38-68-117)88-104(134(149)164-119-71-41-15-42-72-119)90-106(136(151)166-121-75-45-17-46-76-121)92-107(137(152)167-122-77-47-18-48-78-122)91-105(135(150)165-120-73-43-16-44-74-120)89-103(133(148)163-118-69-39-14-40-70-118)87-101(131(146)161-116-65-35-12-36-66-116)85-99(129(144)159-114-61-31-10-32-62-114)83-97(127(142)157-112-57-27-8-28-58-112)81-95(125(140)155-110-53-23-6-24-54-110)79-93(2)123(138)153-108-49-19-4-20-50-108/h4-78,93-107H,3,79-92H2,1-2H3.
What are the key properties of pentadecakis-phenyl 1-methylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate?
pentadecakis-phenyl 1-methylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate has a molecular weight of 2252.48 g/mol, XLogP of 25.20, 59 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecakis-phenyl 1-methylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate is sourced from PubChem (CID 88530505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).