5,11,17,23-tetratert-butyl-8,20-bis(4-tert-butylphenyl)-25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-2,14-dione

C68H84O6 — CID 53306306

IUPAC5,11,17,23-tetratert-butyl-8,20-bis(4-tert-butylphenyl)-25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-2,14-dione
SMILESCOc1c2cc(C(C)(C)C)cc1C(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)cc(c1OC)C(=O)c1cc(C(C)(C)C)cc(c1OC)C(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)cc(c1OC)C2=O
InChIInChI=1S/C68H84O6/c1-63(2,3)41-27-23-39(24-28-41)55-47-31-43(65(7,8)9)35-51(59(47)71-19)57(69)53-37-45(67(13,14)15)33-49(61(53)73-21)56(40-25-29-42(30-26-40)64(4,5)6)50-34-46(68(16,17)18)38-54(62(50)74-22)58(70)52-36-44(66(10,11)12)32-48(55)60(52)72-20/h23-38,55-56H,1-22H3
InChIKeyOLZQEJDXZXGLHW-UHFFFAOYSA-N
MW997.41 g/mol
LogP16.64
Rot. Bonds6

About 5,11,17,23-tetratert-butyl-8,20-bis(4-tert-butylphenyl)-25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-2,14-dione

5,11,17,23-tetratert-butyl-8,20-bis(4-tert-butylphenyl)-25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-2,14-dione (PubChem CID 53306306) has the molecular formula C68H84O6 and a molecular weight of 997.41 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butyl-8,20-bis(4-tert-butylphenyl)-25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-2,14-dione.

Molecular Properties

Compound Name5,11,17,23-tetratert-butyl-8,20-bis(4-tert-butylphenyl)-25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-2,14-dione
PubChem CID53306306
Molecular FormulaC68H84O6
Molecular Weight997.41 g/mol
Exact Mass996.63
IUPAC Name5,11,17,23-tetratert-butyl-8,20-bis(4-tert-butylphenyl)-25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-2,14-dione
SMILESCOc1c2cc(C(C)(C)C)cc1C(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)cc(c1OC)C(=O)c1cc(C(C)(C)C)cc(c1OC)C(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)cc(c1OC)C2=O
InChIInChI=1S/C68H84O6/c1-63(2,3)41-27-23-39(24-28-41)55-47-31-43(65(7,8)9)35-51(59(47)71-19)57(69)53-37-45(67(13,14)15)33-49(61(53)73-21)56(40-25-29-42(30-26-40)64(4,5)6)50-34-46(68(16,17)18)38-54(62(50)74-22)58(70)52-36-44(66(10,11)12)32-48(55)60(52)72-20/h23-38,55-56H,1-22H3
InChIKeyOLZQEJDXZXGLHW-UHFFFAOYSA-N
XLogP16.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.41
LogP ≤ 516.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,11,17,23-tetratert-butyl-8,20-bis(4-tert-butylphenyl)-25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-2,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetratert-butyl-8,20-bis(4-tert-butylphenyl)-25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-2,14-dione?
The IUPAC name of 5,11,17,23-tetratert-butyl-8,20-bis(4-tert-butylphenyl)-25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-2,14-dione (CID 53306306) is 5,11,17,23-tetratert-butyl-8,20-bis(4-tert-butylphenyl)-25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-2,14-dione.
What is the SMILES notation for 5,11,17,23-tetratert-butyl-8,20-bis(4-tert-butylphenyl)-25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-2,14-dione?
The canonical SMILES for 5,11,17,23-tetratert-butyl-8,20-bis(4-tert-butylphenyl)-25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-2,14-dione is COc1c2cc(C(C)(C)C)cc1C(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)cc(c1OC)C(=O)c1cc(C(C)(C)C)cc(c1OC)C(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)cc(c1OC)C2=O.
What is the InChIKey of 5,11,17,23-tetratert-butyl-8,20-bis(4-tert-butylphenyl)-25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-2,14-dione?
The InChIKey is OLZQEJDXZXGLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H84O6/c1-63(2,3)41-27-23-39(24-28-41)55-47-31-43(65(7,8)9)35-51(59(47)71-19)57(69)53-37-45(67(13,14)15)33-49(61(53)73-21)56(40-25-29-42(30-26-40)64(4,5)6)50-34-46(68(16,17)18)38-54(62(50)74-22)58(70)52-36-44(66(10,11)12)32-48(55)60(52)72-20/h23-38,55-56H,1-22H3.
What are the key properties of 5,11,17,23-tetratert-butyl-8,20-bis(4-tert-butylphenyl)-25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-2,14-dione?
5,11,17,23-tetratert-butyl-8,20-bis(4-tert-butylphenyl)-25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-2,14-dione has a molecular weight of 997.41 g/mol, XLogP of 16.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetratert-butyl-8,20-bis(4-tert-butylphenyl)-25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-2,14-dione is sourced from PubChem (CID 53306306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).