5,12,21,28-tetratert-butyl-16-methoxyheptacyclo[16.12.0.02,15.03,8.09,14.019,24.025,30]triaconta-1,3(8),4,6,9(14),10,12,15,17,19(24),20,22,25(30),26,28-pentadecaene

C47H52O — CID 71614995

IUPAC5,12,21,28-tetratert-butyl-16-methoxyheptacyclo[16.12.0.02,15.03,8.09,14.019,24.025,30]triaconta-1,3(8),4,6,9(14),10,12,15,17,19(24),20,22,25(30),26,28-pentadecaene
SMILESCOc1cc2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc3c2c2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc3c12
InChIInChI=1S/C47H52O/c1-44(2,3)27-14-18-31-32-19-15-28(45(4,5)6)23-36(32)41-39(35(31)22-27)26-40(48-13)42-37-24-29(46(7,8)9)16-20-33(37)34-21-17-30(47(10,11)12)25-38(34)43(41)42/h14-26H,1-13H3
InChIKeyWGUIYQVRCNEKDT-UHFFFAOYSA-N
MW632.93 g/mol
LogP13.80
Rot. Bonds1

About 5,12,21,28-tetratert-butyl-16-methoxyheptacyclo[16.12.0.02,15.03,8.09,14.019,24.025,30]triaconta-1,3(8),4,6,9(14),10,12,15,17,19(24),20,22,25(30),26,28-pentadecaene

5,12,21,28-tetratert-butyl-16-methoxyheptacyclo[16.12.0.02,15.03,8.09,14.019,24.025,30]triaconta-1,3(8),4,6,9(14),10,12,15,17,19(24),20,22,25(30),26,28-pentadecaene (PubChem CID 71614995) has the molecular formula C47H52O and a molecular weight of 632.93 g/mol. Its IUPAC name is 5,12,21,28-tetratert-butyl-16-methoxyheptacyclo[16.12.0.02,15.03,8.09,14.019,24.025,30]triaconta-1,3(8),4,6,9(14),10,12,15,17,19(24),20,22,25(30),26,28-pentadecaene.

Molecular Properties

Compound Name5,12,21,28-tetratert-butyl-16-methoxyheptacyclo[16.12.0.02,15.03,8.09,14.019,24.025,30]triaconta-1,3(8),4,6,9(14),10,12,15,17,19(24),20,22,25(30),26,28-pentadecaene
PubChem CID71614995
Molecular FormulaC47H52O
Molecular Weight632.93 g/mol
Exact Mass632.40
IUPAC Name5,12,21,28-tetratert-butyl-16-methoxyheptacyclo[16.12.0.02,15.03,8.09,14.019,24.025,30]triaconta-1,3(8),4,6,9(14),10,12,15,17,19(24),20,22,25(30),26,28-pentadecaene
SMILESCOc1cc2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc3c2c2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc3c12
InChIInChI=1S/C47H52O/c1-44(2,3)27-14-18-31-32-19-15-28(45(4,5)6)23-36(32)41-39(35(31)22-27)26-40(48-13)42-37-24-29(46(7,8)9)16-20-33(37)34-21-17-30(47(10,11)12)25-38(34)43(41)42/h14-26H,1-13H3
InChIKeyWGUIYQVRCNEKDT-UHFFFAOYSA-N
XLogP13.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.93
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,12,21,28-tetratert-butyl-16-methoxyheptacyclo[16.12.0.02,15.03,8.09,14.019,24.025,30]triaconta-1,3(8),4,6,9(14),10,12,15,17,19(24),20,22,25(30),26,28-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,12,21,28-tetratert-butyl-16-methoxyheptacyclo[16.12.0.02,15.03,8.09,14.019,24.025,30]triaconta-1,3(8),4,6,9(14),10,12,15,17,19(24),20,22,25(30),26,28-pentadecaene?
The IUPAC name of 5,12,21,28-tetratert-butyl-16-methoxyheptacyclo[16.12.0.02,15.03,8.09,14.019,24.025,30]triaconta-1,3(8),4,6,9(14),10,12,15,17,19(24),20,22,25(30),26,28-pentadecaene (CID 71614995) is 5,12,21,28-tetratert-butyl-16-methoxyheptacyclo[16.12.0.02,15.03,8.09,14.019,24.025,30]triaconta-1,3(8),4,6,9(14),10,12,15,17,19(24),20,22,25(30),26,28-pentadecaene.
What is the SMILES notation for 5,12,21,28-tetratert-butyl-16-methoxyheptacyclo[16.12.0.02,15.03,8.09,14.019,24.025,30]triaconta-1,3(8),4,6,9(14),10,12,15,17,19(24),20,22,25(30),26,28-pentadecaene?
The canonical SMILES for 5,12,21,28-tetratert-butyl-16-methoxyheptacyclo[16.12.0.02,15.03,8.09,14.019,24.025,30]triaconta-1,3(8),4,6,9(14),10,12,15,17,19(24),20,22,25(30),26,28-pentadecaene is COc1cc2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc3c2c2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc3c12.
What is the InChIKey of 5,12,21,28-tetratert-butyl-16-methoxyheptacyclo[16.12.0.02,15.03,8.09,14.019,24.025,30]triaconta-1,3(8),4,6,9(14),10,12,15,17,19(24),20,22,25(30),26,28-pentadecaene?
The InChIKey is WGUIYQVRCNEKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52O/c1-44(2,3)27-14-18-31-32-19-15-28(45(4,5)6)23-36(32)41-39(35(31)22-27)26-40(48-13)42-37-24-29(46(7,8)9)16-20-33(37)34-21-17-30(47(10,11)12)25-38(34)43(41)42/h14-26H,1-13H3.
What are the key properties of 5,12,21,28-tetratert-butyl-16-methoxyheptacyclo[16.12.0.02,15.03,8.09,14.019,24.025,30]triaconta-1,3(8),4,6,9(14),10,12,15,17,19(24),20,22,25(30),26,28-pentadecaene?
5,12,21,28-tetratert-butyl-16-methoxyheptacyclo[16.12.0.02,15.03,8.09,14.019,24.025,30]triaconta-1,3(8),4,6,9(14),10,12,15,17,19(24),20,22,25(30),26,28-pentadecaene has a molecular weight of 632.93 g/mol, XLogP of 13.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12,21,28-tetratert-butyl-16-methoxyheptacyclo[16.12.0.02,15.03,8.09,14.019,24.025,30]triaconta-1,3(8),4,6,9(14),10,12,15,17,19(24),20,22,25(30),26,28-pentadecaene is sourced from PubChem (CID 71614995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).