4-O,6-O,8-O,10-O,12-O,14-O,16-O,18-O-octakis[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylnonadecane-1,2,4,6,8,10,12,14,16,18-decacarboxylate

C164H158N24O36 — CID 171768311

IUPAC4-O,6-O,8-O,10-O,12-O,14-O,16-O,18-O-octakis[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylnonadecane-1,2,4,6,8,10,12,14,16,18-decacarboxylate
SMILESCc1ccc(OC(=O)CCOC(=O)C(C)CC(CC(CC(CC(CC(CC(CC(CC(C(=O)OC(C)C)C(C)C(=O)OC(C)C)C(=O)OCCC(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)C(=O)OCCC(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)C(=O)OCCC(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)C(=O)OCCC(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)C(=O)OCCC(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)C(=O)OCCC(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)C(=O)OCCC(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C164H158N24O36/c1-95(2)215-156(198)106(14)114(164(206)216-96(3)4)94-113(163(205)214-78-70-154(196)224-146-62-54-104(12)86-138(146)188-179-129-45-29-30-46-130(129)180-188)93-112(162(204)213-77-69-153(195)223-145-61-53-103(11)85-137(145)187-177-127-43-27-28-44-128(127)178-187)92-111(161(203)212-76-68-152(194)222-144-60-52-102(10)84-136(144)186-175-125-41-25-26-42-126(125)176-186)91-110(160(202)211-75-67-151(193)221-143-59-51-101(9)83-135(143)185-173-123-39-23-24-40-124(123)174-185)90-109(159(201)210-74-66-150(192)220-142-58-50-100(8)82-134(142)184-171-121-37-21-22-38-122(121)172-184)89-108(158(200)209-73-65-149(191)219-141-57-49-99(7)81-133(141)183-169-119-35-19-20-36-120(119)170-183)88-107(157(199)208-72-64-148(190)218-140-56-48-98(6)80-132(140)182-167-117-33-17-18-34-118(117)168-182)87-105(13)155(197)207-71-63-147(189)217-139-55-47-97(5)79-131(139)181-165-115-31-15-16-32-116(115)166-181/h15-62,79-86,95-96,105-114H,63-78,87-94H2,1-14H3
InChIKeyZMRDASRDCXVPJW-UHFFFAOYSA-N
MW3041.20 g/mol
LogP22.86
Rot. Bonds69

About 4-O,6-O,8-O,10-O,12-O,14-O,16-O,18-O-octakis[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylnonadecane-1,2,4,6,8,10,12,14,16,18-decacarboxylate

4-O,6-O,8-O,10-O,12-O,14-O,16-O,18-O-octakis[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylnonadecane-1,2,4,6,8,10,12,14,16,18-decacarboxylate (PubChem CID 171768311) has the molecular formula C164H158N24O36 and a molecular weight of 3041.20 g/mol. Its IUPAC name is 4-O,6-O,8-O,10-O,12-O,14-O,16-O,18-O-octakis[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylnonadecane-1,2,4,6,8,10,12,14,16,18-decacarboxylate.

Molecular Properties

Compound Name4-O,6-O,8-O,10-O,12-O,14-O,16-O,18-O-octakis[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylnonadecane-1,2,4,6,8,10,12,14,16,18-decacarboxylate
PubChem CID171768311
Molecular FormulaC164H158N24O36
Molecular Weight3041.20 g/mol
Exact Mass3039.13
IUPAC Name4-O,6-O,8-O,10-O,12-O,14-O,16-O,18-O-octakis[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylnonadecane-1,2,4,6,8,10,12,14,16,18-decacarboxylate
SMILESCc1ccc(OC(=O)CCOC(=O)C(C)CC(CC(CC(CC(CC(CC(CC(CC(C(=O)OC(C)C)C(C)C(=O)OC(C)C)C(=O)OCCC(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)C(=O)OCCC(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)C(=O)OCCC(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)C(=O)OCCC(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)C(=O)OCCC(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)C(=O)OCCC(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)C(=O)OCCC(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C164H158N24O36/c1-95(2)215-156(198)106(14)114(164(206)216-96(3)4)94-113(163(205)214-78-70-154(196)224-146-62-54-104(12)86-138(146)188-179-129-45-29-30-46-130(129)180-188)93-112(162(204)213-77-69-153(195)223-145-61-53-103(11)85-137(145)187-177-127-43-27-28-44-128(127)178-187)92-111(161(203)212-76-68-152(194)222-144-60-52-102(10)84-136(144)186-175-125-41-25-26-42-126(125)176-186)91-110(160(202)211-75-67-151(193)221-143-59-51-101(9)83-135(143)185-173-123-39-23-24-40-124(123)174-185)90-109(159(201)210-74-66-150(192)220-142-58-50-100(8)82-134(142)184-171-121-37-21-22-38-122(121)172-184)89-108(158(200)209-73-65-149(191)219-141-57-49-99(7)81-133(141)183-169-119-35-19-20-36-120(119)170-183)88-107(157(199)208-72-64-148(190)218-140-56-48-98(6)80-132(140)182-167-117-33-17-18-34-118(117)168-182)87-105(13)155(197)207-71-63-147(189)217-139-55-47-97(5)79-131(139)181-165-115-31-15-16-32-116(115)166-181/h15-62,79-86,95-96,105-114H,63-78,87-94H2,1-14H3
InChIKeyZMRDASRDCXVPJW-UHFFFAOYSA-N
XLogP22.86
TPSA719.08 Ų
H-Bond Donors
H-Bond Acceptors60
Rotatable Bonds69
Heavy Atoms224
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003041.20
LogP ≤ 522.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-O,6-O,8-O,10-O,12-O,14-O,16-O,18-O-octakis[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylnonadecane-1,2,4,6,8,10,12,14,16,18-decacarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O,6-O,8-O,10-O,12-O,14-O,16-O,18-O-octakis[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylnonadecane-1,2,4,6,8,10,12,14,16,18-decacarboxylate?
The IUPAC name of 4-O,6-O,8-O,10-O,12-O,14-O,16-O,18-O-octakis[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylnonadecane-1,2,4,6,8,10,12,14,16,18-decacarboxylate (CID 171768311) is 4-O,6-O,8-O,10-O,12-O,14-O,16-O,18-O-octakis[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylnonadecane-1,2,4,6,8,10,12,14,16,18-decacarboxylate.
What is the SMILES notation for 4-O,6-O,8-O,10-O,12-O,14-O,16-O,18-O-octakis[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylnonadecane-1,2,4,6,8,10,12,14,16,18-decacarboxylate?
The canonical SMILES for 4-O,6-O,8-O,10-O,12-O,14-O,16-O,18-O-octakis[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylnonadecane-1,2,4,6,8,10,12,14,16,18-decacarboxylate is Cc1ccc(OC(=O)CCOC(=O)C(C)CC(CC(CC(CC(CC(CC(CC(CC(C(=O)OC(C)C)C(C)C(=O)OC(C)C)C(=O)OCCC(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)C(=O)OCCC(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)C(=O)OCCC(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)C(=O)OCCC(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)C(=O)OCCC(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)C(=O)OCCC(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)C(=O)OCCC(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 4-O,6-O,8-O,10-O,12-O,14-O,16-O,18-O-octakis[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylnonadecane-1,2,4,6,8,10,12,14,16,18-decacarboxylate?
The InChIKey is ZMRDASRDCXVPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C164H158N24O36/c1-95(2)215-156(198)106(14)114(164(206)216-96(3)4)94-113(163(205)214-78-70-154(196)224-146-62-54-104(12)86-138(146)188-179-129-45-29-30-46-130(129)180-188)93-112(162(204)213-77-69-153(195)223-145-61-53-103(11)85-137(145)187-177-127-43-27-28-44-128(127)178-187)92-111(161(203)212-76-68-152(194)222-144-60-52-102(10)84-136(144)186-175-125-41-25-26-42-126(125)176-186)91-110(160(202)211-75-67-151(193)221-143-59-51-101(9)83-135(143)185-173-123-39-23-24-40-124(123)174-185)90-109(159(201)210-74-66-150(192)220-142-58-50-100(8)82-134(142)184-171-121-37-21-22-38-122(121)172-184)89-108(158(200)209-73-65-149(191)219-141-57-49-99(7)81-133(141)183-169-119-35-19-20-36-120(119)170-183)88-107(157(199)208-72-64-148(190)218-140-56-48-98(6)80-132(140)182-167-117-33-17-18-34-118(117)168-182)87-105(13)155(197)207-71-63-147(189)217-139-55-47-97(5)79-131(139)181-165-115-31-15-16-32-116(115)166-181/h15-62,79-86,95-96,105-114H,63-78,87-94H2,1-14H3.
What are the key properties of 4-O,6-O,8-O,10-O,12-O,14-O,16-O,18-O-octakis[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylnonadecane-1,2,4,6,8,10,12,14,16,18-decacarboxylate?
4-O,6-O,8-O,10-O,12-O,14-O,16-O,18-O-octakis[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylnonadecane-1,2,4,6,8,10,12,14,16,18-decacarboxylate has a molecular weight of 3041.20 g/mol, XLogP of 22.86, 69 rotatable bonds, 0 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O,6-O,8-O,10-O,12-O,14-O,16-O,18-O-octakis[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylnonadecane-1,2,4,6,8,10,12,14,16,18-decacarboxylate is sourced from PubChem (CID 171768311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).