51-[2,6-di(propan-2-yl)phenyl]-3-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]phenoxy]-32,47,57-tris[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-28-oxa-51-azaheptadecacyclo[44.6.2.223,26.15,13.110,34.04,54.06,45.07,12.08,43.09,36.011,20.014,19.024,33.025,30.037,42.049,53.022,55]octapentaconta-1,3,5,7(12),8(43),9(36),10,13(58),14,16,18,20,22(55),23(57),24,26(56),30,32,34,37,39,41,44,46,48,53-hexacosaene-27,29,50,52-tetrone

C122H109NO9 — CID 89234103

IUPAC51-[2,6-di(propan-2-yl)phenyl]-3-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]phenoxy]-32,47,57-tris[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-28-oxa-51-azaheptadecacyclo[44.6.2.223,26.15,13.110,34.04,54.06,45.07,12.08,43.09,36.011,20.014,19.024,33.025,30.037,42.049,53.022,55]octapentaconta-1,3,5,7(12),8(43),9(36),10,13(58),14,16,18,20,22(55),23(57),24,26(56),30,32,34,37,39,41,44,46,48,53-hexacosaene-27,29,50,52-tetrone
SMILESC=C(C)/C=C(\C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)c5c6cc7c8ccccc8c8cc9c%10c(Oc%11ccc(C(C)(C)CC(C)(C)C)cc%11)cc%11c%12c(cc(Oc%13ccc(C(C)(C)CC(C)(C)C)cc%13)c(c%13cc%14c%15ccccc%15c%15cc(c2c45)c6c2c%15c%14c(c%139)c8c72)c%12%10)C(=O)OC%11=O)C(=O)N(c2c(C(C)C)cccc2C(C)C)C3=O)cc1
InChIInChI=1S/C122H109NO9/c1-62(2)50-65(7)66-34-42-70(43-35-66)128-92-55-88-98-89(114(125)123(113(88)124)112-74(63(3)4)32-27-33-75(112)64(5)6)56-93(129-71-44-36-67(37-45-71)120(17,18)59-117(8,9)10)101-85-52-81-77-29-24-26-31-79(77)83-54-87-97-86(53-82-78-30-25-23-28-76(78)80-51-84(100(92)108(98)101)96(85)110-104(80)106(82)111(97)107(83)105(81)110)102-94(130-72-46-38-68(39-47-72)121(19,20)60-118(11,12)13)57-90-99-91(116(127)132-115(90)126)58-95(103(87)109(99)102)131-73-48-40-69(41-49-73)122(21,22)61-119(14,15)16/h23-58,63-64H,1,59-61H2,2-22H3/b65-50+
InChIKeyLRECDCDQWLVFOJ-XOUUVIEISA-N
MW1733.21 g/mol
LogP34.67
Rot. Bonds19

About 51-[2,6-di(propan-2-yl)phenyl]-3-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]phenoxy]-32,47,57-tris[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-28-oxa-51-azaheptadecacyclo[44.6.2.223,26.15,13.110,34.04,54.06,45.07,12.08,43.09,36.011,20.014,19.024,33.025,30.037,42.049,53.022,55]octapentaconta-1,3,5,7(12),8(43),9(36),10,13(58),14,16,18,20,22(55),23(57),24,26(56),30,32,34,37,39,41,44,46,48,53-hexacosaene-27,29,50,52-tetrone

51-[2,6-di(propan-2-yl)phenyl]-3-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]phenoxy]-32,47,57-tris[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-28-oxa-51-azaheptadecacyclo[44.6.2.223,26.15,13.110,34.04,54.06,45.07,12.08,43.09,36.011,20.014,19.024,33.025,30.037,42.049,53.022,55]octapentaconta-1,3,5,7(12),8(43),9(36),10,13(58),14,16,18,20,22(55),23(57),24,26(56),30,32,34,37,39,41,44,46,48,53-hexacosaene-27,29,50,52-tetrone (PubChem CID 89234103) has the molecular formula C122H109NO9 and a molecular weight of 1733.21 g/mol. Its IUPAC name is 51-[2,6-di(propan-2-yl)phenyl]-3-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]phenoxy]-32,47,57-tris[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-28-oxa-51-azaheptadecacyclo[44.6.2.223,26.15,13.110,34.04,54.06,45.07,12.08,43.09,36.011,20.014,19.024,33.025,30.037,42.049,53.022,55]octapentaconta-1,3,5,7(12),8(43),9(36),10,13(58),14,16,18,20,22(55),23(57),24,26(56),30,32,34,37,39,41,44,46,48,53-hexacosaene-27,29,50,52-tetrone.

Molecular Properties

Compound Name51-[2,6-di(propan-2-yl)phenyl]-3-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]phenoxy]-32,47,57-tris[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-28-oxa-51-azaheptadecacyclo[44.6.2.223,26.15,13.110,34.04,54.06,45.07,12.08,43.09,36.011,20.014,19.024,33.025,30.037,42.049,53.022,55]octapentaconta-1,3,5,7(12),8(43),9(36),10,13(58),14,16,18,20,22(55),23(57),24,26(56),30,32,34,37,39,41,44,46,48,53-hexacosaene-27,29,50,52-tetrone
PubChem CID89234103
Molecular FormulaC122H109NO9
Molecular Weight1733.21 g/mol
Exact Mass1731.81
IUPAC Name51-[2,6-di(propan-2-yl)phenyl]-3-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]phenoxy]-32,47,57-tris[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-28-oxa-51-azaheptadecacyclo[44.6.2.223,26.15,13.110,34.04,54.06,45.07,12.08,43.09,36.011,20.014,19.024,33.025,30.037,42.049,53.022,55]octapentaconta-1,3,5,7(12),8(43),9(36),10,13(58),14,16,18,20,22(55),23(57),24,26(56),30,32,34,37,39,41,44,46,48,53-hexacosaene-27,29,50,52-tetrone
SMILESC=C(C)/C=C(\C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)c5c6cc7c8ccccc8c8cc9c%10c(Oc%11ccc(C(C)(C)CC(C)(C)C)cc%11)cc%11c%12c(cc(Oc%13ccc(C(C)(C)CC(C)(C)C)cc%13)c(c%13cc%14c%15ccccc%15c%15cc(c2c45)c6c2c%15c%14c(c%139)c8c72)c%12%10)C(=O)OC%11=O)C(=O)N(c2c(C(C)C)cccc2C(C)C)C3=O)cc1
InChIInChI=1S/C122H109NO9/c1-62(2)50-65(7)66-34-42-70(43-35-66)128-92-55-88-98-89(114(125)123(113(88)124)112-74(63(3)4)32-27-33-75(112)64(5)6)56-93(129-71-44-36-67(37-45-71)120(17,18)59-117(8,9)10)101-85-52-81-77-29-24-26-31-79(77)83-54-87-97-86(53-82-78-30-25-23-28-76(78)80-51-84(100(92)108(98)101)96(85)110-104(80)106(82)111(97)107(83)105(81)110)102-94(130-72-46-38-68(39-47-72)121(19,20)60-118(11,12)13)57-90-99-91(116(127)132-115(90)126)58-95(103(87)109(99)102)131-73-48-40-69(41-49-73)122(21,22)61-119(14,15)16/h23-58,63-64H,1,59-61H2,2-22H3/b65-50+
InChIKeyLRECDCDQWLVFOJ-XOUUVIEISA-N
XLogP34.67
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001733.21
LogP ≤ 534.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 51-[2,6-di(propan-2-yl)phenyl]-3-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]phenoxy]-32,47,57-tris[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-28-oxa-51-azaheptadecacyclo[44.6.2.223,26.15,13.110,34.04,54.06,45.07,12.08,43.09,36.011,20.014,19.024,33.025,30.037,42.049,53.022,55]octapentaconta-1,3,5,7(12),8(43),9(36),10,13(58),14,16,18,20,22(55),23(57),24,26(56),30,32,34,37,39,41,44,46,48,53-hexacosaene-27,29,50,52-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 51-[2,6-di(propan-2-yl)phenyl]-3-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]phenoxy]-32,47,57-tris[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-28-oxa-51-azaheptadecacyclo[44.6.2.223,26.15,13.110,34.04,54.06,45.07,12.08,43.09,36.011,20.014,19.024,33.025,30.037,42.049,53.022,55]octapentaconta-1,3,5,7(12),8(43),9(36),10,13(58),14,16,18,20,22(55),23(57),24,26(56),30,32,34,37,39,41,44,46,48,53-hexacosaene-27,29,50,52-tetrone?
The IUPAC name of 51-[2,6-di(propan-2-yl)phenyl]-3-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]phenoxy]-32,47,57-tris[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-28-oxa-51-azaheptadecacyclo[44.6.2.223,26.15,13.110,34.04,54.06,45.07,12.08,43.09,36.011,20.014,19.024,33.025,30.037,42.049,53.022,55]octapentaconta-1,3,5,7(12),8(43),9(36),10,13(58),14,16,18,20,22(55),23(57),24,26(56),30,32,34,37,39,41,44,46,48,53-hexacosaene-27,29,50,52-tetrone (CID 89234103) is 51-[2,6-di(propan-2-yl)phenyl]-3-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]phenoxy]-32,47,57-tris[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-28-oxa-51-azaheptadecacyclo[44.6.2.223,26.15,13.110,34.04,54.06,45.07,12.08,43.09,36.011,20.014,19.024,33.025,30.037,42.049,53.022,55]octapentaconta-1,3,5,7(12),8(43),9(36),10,13(58),14,16,18,20,22(55),23(57),24,26(56),30,32,34,37,39,41,44,46,48,53-hexacosaene-27,29,50,52-tetrone.
What is the SMILES notation for 51-[2,6-di(propan-2-yl)phenyl]-3-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]phenoxy]-32,47,57-tris[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-28-oxa-51-azaheptadecacyclo[44.6.2.223,26.15,13.110,34.04,54.06,45.07,12.08,43.09,36.011,20.014,19.024,33.025,30.037,42.049,53.022,55]octapentaconta-1,3,5,7(12),8(43),9(36),10,13(58),14,16,18,20,22(55),23(57),24,26(56),30,32,34,37,39,41,44,46,48,53-hexacosaene-27,29,50,52-tetrone?
The canonical SMILES for 51-[2,6-di(propan-2-yl)phenyl]-3-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]phenoxy]-32,47,57-tris[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-28-oxa-51-azaheptadecacyclo[44.6.2.223,26.15,13.110,34.04,54.06,45.07,12.08,43.09,36.011,20.014,19.024,33.025,30.037,42.049,53.022,55]octapentaconta-1,3,5,7(12),8(43),9(36),10,13(58),14,16,18,20,22(55),23(57),24,26(56),30,32,34,37,39,41,44,46,48,53-hexacosaene-27,29,50,52-tetrone is C=C(C)/C=C(\C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)c5c6cc7c8ccccc8c8cc9c%10c(Oc%11ccc(C(C)(C)CC(C)(C)C)cc%11)cc%11c%12c(cc(Oc%13ccc(C(C)(C)CC(C)(C)C)cc%13)c(c%13cc%14c%15ccccc%15c%15cc(c2c45)c6c2c%15c%14c(c%139)c8c72)c%12%10)C(=O)OC%11=O)C(=O)N(c2c(C(C)C)cccc2C(C)C)C3=O)cc1.
What is the InChIKey of 51-[2,6-di(propan-2-yl)phenyl]-3-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]phenoxy]-32,47,57-tris[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-28-oxa-51-azaheptadecacyclo[44.6.2.223,26.15,13.110,34.04,54.06,45.07,12.08,43.09,36.011,20.014,19.024,33.025,30.037,42.049,53.022,55]octapentaconta-1,3,5,7(12),8(43),9(36),10,13(58),14,16,18,20,22(55),23(57),24,26(56),30,32,34,37,39,41,44,46,48,53-hexacosaene-27,29,50,52-tetrone?
The InChIKey is LRECDCDQWLVFOJ-XOUUVIEISA-N. The full InChI is InChI=1S/C122H109NO9/c1-62(2)50-65(7)66-34-42-70(43-35-66)128-92-55-88-98-89(114(125)123(113(88)124)112-74(63(3)4)32-27-33-75(112)64(5)6)56-93(129-71-44-36-67(37-45-71)120(17,18)59-117(8,9)10)101-85-52-81-77-29-24-26-31-79(77)83-54-87-97-86(53-82-78-30-25-23-28-76(78)80-51-84(100(92)108(98)101)96(85)110-104(80)106(82)111(97)107(83)105(81)110)102-94(130-72-46-38-68(39-47-72)121(19,20)60-118(11,12)13)57-90-99-91(116(127)132-115(90)126)58-95(103(87)109(99)102)131-73-48-40-69(41-49-73)122(21,22)61-119(14,15)16/h23-58,63-64H,1,59-61H2,2-22H3/b65-50+.
What are the key properties of 51-[2,6-di(propan-2-yl)phenyl]-3-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]phenoxy]-32,47,57-tris[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-28-oxa-51-azaheptadecacyclo[44.6.2.223,26.15,13.110,34.04,54.06,45.07,12.08,43.09,36.011,20.014,19.024,33.025,30.037,42.049,53.022,55]octapentaconta-1,3,5,7(12),8(43),9(36),10,13(58),14,16,18,20,22(55),23(57),24,26(56),30,32,34,37,39,41,44,46,48,53-hexacosaene-27,29,50,52-tetrone?
51-[2,6-di(propan-2-yl)phenyl]-3-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]phenoxy]-32,47,57-tris[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-28-oxa-51-azaheptadecacyclo[44.6.2.223,26.15,13.110,34.04,54.06,45.07,12.08,43.09,36.011,20.014,19.024,33.025,30.037,42.049,53.022,55]octapentaconta-1,3,5,7(12),8(43),9(36),10,13(58),14,16,18,20,22(55),23(57),24,26(56),30,32,34,37,39,41,44,46,48,53-hexacosaene-27,29,50,52-tetrone has a molecular weight of 1733.21 g/mol, XLogP of 34.67, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 51-[2,6-di(propan-2-yl)phenyl]-3-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]phenoxy]-32,47,57-tris[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-28-oxa-51-azaheptadecacyclo[44.6.2.223,26.15,13.110,34.04,54.06,45.07,12.08,43.09,36.011,20.014,19.024,33.025,30.037,42.049,53.022,55]octapentaconta-1,3,5,7(12),8(43),9(36),10,13(58),14,16,18,20,22(55),23(57),24,26(56),30,32,34,37,39,41,44,46,48,53-hexacosaene-27,29,50,52-tetrone is sourced from PubChem (CID 89234103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).