5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

C44H56 — CID 14617097

IUPAC5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCC(C)(C)c1cc2cc(c1)Cc1cc(cc(C(C)(C)C)c1)Cc1cc(cc(C(C)(C)C)c1)Cc1cc(cc(C(C)(C)C)c1)C2
InChIInChI=1S/C44H56/c1-41(2,3)37-21-29-13-30(22-37)18-32-15-34(26-39(24-32)43(7,8)9)20-36-16-35(27-40(28-36)44(10,11)12)19-33-14-31(17-29)23-38(25-33)42(4,5)6/h13-16,21-28H,17-20H2,1-12H3
InChIKeyYJEYJERXXIFDSA-UHFFFAOYSA-N
MW584.93 g/mol
LogP11.55
Rot. Bonds

About 5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (PubChem CID 14617097) has the molecular formula C44H56 and a molecular weight of 584.93 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.

Molecular Properties

Compound Name5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
PubChem CID14617097
Molecular FormulaC44H56
Molecular Weight584.93 g/mol
Exact Mass584.44
IUPAC Name5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCC(C)(C)c1cc2cc(c1)Cc1cc(cc(C(C)(C)C)c1)Cc1cc(cc(C(C)(C)C)c1)Cc1cc(cc(C(C)(C)C)c1)C2
InChIInChI=1S/C44H56/c1-41(2,3)37-21-29-13-30(22-37)18-32-15-34(26-39(24-32)43(7,8)9)20-36-16-35(27-40(28-36)44(10,11)12)19-33-14-31(17-29)23-38(25-33)42(4,5)6/h13-16,21-28H,17-20H2,1-12H3
InChIKeyYJEYJERXXIFDSA-UHFFFAOYSA-N
XLogP11.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.93
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The IUPAC name of 5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (CID 14617097) is 5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.
What is the SMILES notation for 5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The canonical SMILES for 5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is CC(C)(C)c1cc2cc(c1)Cc1cc(cc(C(C)(C)C)c1)Cc1cc(cc(C(C)(C)C)c1)Cc1cc(cc(C(C)(C)C)c1)C2.
What is the InChIKey of 5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The InChIKey is YJEYJERXXIFDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56/c1-41(2,3)37-21-29-13-30(22-37)18-32-15-34(26-39(24-32)43(7,8)9)20-36-16-35(27-40(28-36)44(10,11)12)19-33-14-31(17-29)23-38(25-33)42(4,5)6/h13-16,21-28H,17-20H2,1-12H3.
What are the key properties of 5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene has a molecular weight of 584.93 g/mol, XLogP of 11.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is sourced from PubChem (CID 14617097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).