3,12,20,29-tetratert-butyloctacyclo[23.8.0.04,32.07,31.010,15.014,18.017,22.028,33]tritriaconta-1(25),2,4(32),5,7(31),10(15),11,13,17(22),18,20,26,28(33),29-tetradecaene

C49H56 — CID 102246847

IUPAC3,12,20,29-tetratert-butyloctacyclo[23.8.0.04,32.07,31.010,15.014,18.017,22.028,33]tritriaconta-1(25),2,4(32),5,7(31),10(15),11,13,17(22),18,20,26,28(33),29-tetradecaene
SMILESCC(C)(C)c1cc2c3c(c1)-c1cc(C(C)(C)C)cc(c1C3)CCc1ccc3c(C(C)(C)C)cc4c(ccc5c(C(C)(C)C)cc1c3c45)CC2
InChIInChI=1S/C49H56/c1-46(2,3)32-21-30-15-13-28-17-19-34-43(49(10,11)12)27-39-29(18-20-35-42(48(7,8)9)26-38(28)44(34)45(35)39)14-16-31-22-33(47(4,5)6)24-41-37(31)25-36(30)40(41)23-32/h17-24,26-27H,13-16,25H2,1-12H3
InChIKeyKRELUHDKHFLZOH-UHFFFAOYSA-N
MW644.99 g/mol
LogP13.23
Rot. Bonds

About 3,12,20,29-tetratert-butyloctacyclo[23.8.0.04,32.07,31.010,15.014,18.017,22.028,33]tritriaconta-1(25),2,4(32),5,7(31),10(15),11,13,17(22),18,20,26,28(33),29-tetradecaene

3,12,20,29-tetratert-butyloctacyclo[23.8.0.04,32.07,31.010,15.014,18.017,22.028,33]tritriaconta-1(25),2,4(32),5,7(31),10(15),11,13,17(22),18,20,26,28(33),29-tetradecaene (PubChem CID 102246847) has the molecular formula C49H56 and a molecular weight of 644.99 g/mol. Its IUPAC name is 3,12,20,29-tetratert-butyloctacyclo[23.8.0.04,32.07,31.010,15.014,18.017,22.028,33]tritriaconta-1(25),2,4(32),5,7(31),10(15),11,13,17(22),18,20,26,28(33),29-tetradecaene.

Molecular Properties

Compound Name3,12,20,29-tetratert-butyloctacyclo[23.8.0.04,32.07,31.010,15.014,18.017,22.028,33]tritriaconta-1(25),2,4(32),5,7(31),10(15),11,13,17(22),18,20,26,28(33),29-tetradecaene
PubChem CID102246847
Molecular FormulaC49H56
Molecular Weight644.99 g/mol
Exact Mass644.44
IUPAC Name3,12,20,29-tetratert-butyloctacyclo[23.8.0.04,32.07,31.010,15.014,18.017,22.028,33]tritriaconta-1(25),2,4(32),5,7(31),10(15),11,13,17(22),18,20,26,28(33),29-tetradecaene
SMILESCC(C)(C)c1cc2c3c(c1)-c1cc(C(C)(C)C)cc(c1C3)CCc1ccc3c(C(C)(C)C)cc4c(ccc5c(C(C)(C)C)cc1c3c45)CC2
InChIInChI=1S/C49H56/c1-46(2,3)32-21-30-15-13-28-17-19-34-43(49(10,11)12)27-39-29(18-20-35-42(48(7,8)9)26-38(28)44(34)45(35)39)14-16-31-22-33(47(4,5)6)24-41-37(31)25-36(30)40(41)23-32/h17-24,26-27H,13-16,25H2,1-12H3
InChIKeyKRELUHDKHFLZOH-UHFFFAOYSA-N
XLogP13.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.99
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,12,20,29-tetratert-butyloctacyclo[23.8.0.04,32.07,31.010,15.014,18.017,22.028,33]tritriaconta-1(25),2,4(32),5,7(31),10(15),11,13,17(22),18,20,26,28(33),29-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,12,20,29-tetratert-butyloctacyclo[23.8.0.04,32.07,31.010,15.014,18.017,22.028,33]tritriaconta-1(25),2,4(32),5,7(31),10(15),11,13,17(22),18,20,26,28(33),29-tetradecaene?
The IUPAC name of 3,12,20,29-tetratert-butyloctacyclo[23.8.0.04,32.07,31.010,15.014,18.017,22.028,33]tritriaconta-1(25),2,4(32),5,7(31),10(15),11,13,17(22),18,20,26,28(33),29-tetradecaene (CID 102246847) is 3,12,20,29-tetratert-butyloctacyclo[23.8.0.04,32.07,31.010,15.014,18.017,22.028,33]tritriaconta-1(25),2,4(32),5,7(31),10(15),11,13,17(22),18,20,26,28(33),29-tetradecaene.
What is the SMILES notation for 3,12,20,29-tetratert-butyloctacyclo[23.8.0.04,32.07,31.010,15.014,18.017,22.028,33]tritriaconta-1(25),2,4(32),5,7(31),10(15),11,13,17(22),18,20,26,28(33),29-tetradecaene?
The canonical SMILES for 3,12,20,29-tetratert-butyloctacyclo[23.8.0.04,32.07,31.010,15.014,18.017,22.028,33]tritriaconta-1(25),2,4(32),5,7(31),10(15),11,13,17(22),18,20,26,28(33),29-tetradecaene is CC(C)(C)c1cc2c3c(c1)-c1cc(C(C)(C)C)cc(c1C3)CCc1ccc3c(C(C)(C)C)cc4c(ccc5c(C(C)(C)C)cc1c3c45)CC2.
What is the InChIKey of 3,12,20,29-tetratert-butyloctacyclo[23.8.0.04,32.07,31.010,15.014,18.017,22.028,33]tritriaconta-1(25),2,4(32),5,7(31),10(15),11,13,17(22),18,20,26,28(33),29-tetradecaene?
The InChIKey is KRELUHDKHFLZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56/c1-46(2,3)32-21-30-15-13-28-17-19-34-43(49(10,11)12)27-39-29(18-20-35-42(48(7,8)9)26-38(28)44(34)45(35)39)14-16-31-22-33(47(4,5)6)24-41-37(31)25-36(30)40(41)23-32/h17-24,26-27H,13-16,25H2,1-12H3.
What are the key properties of 3,12,20,29-tetratert-butyloctacyclo[23.8.0.04,32.07,31.010,15.014,18.017,22.028,33]tritriaconta-1(25),2,4(32),5,7(31),10(15),11,13,17(22),18,20,26,28(33),29-tetradecaene?
3,12,20,29-tetratert-butyloctacyclo[23.8.0.04,32.07,31.010,15.014,18.017,22.028,33]tritriaconta-1(25),2,4(32),5,7(31),10(15),11,13,17(22),18,20,26,28(33),29-tetradecaene has a molecular weight of 644.99 g/mol, XLogP of 13.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12,20,29-tetratert-butyloctacyclo[23.8.0.04,32.07,31.010,15.014,18.017,22.028,33]tritriaconta-1(25),2,4(32),5,7(31),10(15),11,13,17(22),18,20,26,28(33),29-tetradecaene is sourced from PubChem (CID 102246847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).