12,28-ditert-butyl-4,20-dioxanonacyclo[24.6.2.27,10.12,22.16,18.08,17.09,14.023,33.030,34]octatriaconta-1(33),2(35),6(36),7,9(14),10,12,15,17,22,24,26(34),27,29,31,37-hexadecaene

C44H40O2 — CID 102295287

IUPAC12,28-ditert-butyl-4,20-dioxanonacyclo[24.6.2.27,10.12,22.16,18.08,17.09,14.023,33.030,34]octatriaconta-1(33),2(35),6(36),7,9(14),10,12,15,17,22,24,26(34),27,29,31,37-hexadecaene
SMILESCC(C)(C)c1cc2ccc3c4cc(c5ccc(c1)c2c35)COCc1cc(c2ccc3cc(C(C)(C)C)cc5ccc1c2c35)COC4
InChIInChI=1S/C44H40O2/c1-43(2,3)33-17-25-7-11-35-29-15-30(36-12-8-26(18-33)39(25)41(35)36)22-46-24-32-16-31(23-45-21-29)37-13-9-27-19-34(44(4,5)6)20-28-10-14-38(32)42(37)40(27)28/h7-20H,21-24H2,1-6H3
InChIKeyIIAHZHYPSFFRFC-UHFFFAOYSA-N
MW600.80 g/mol
LogP11.82
Rot. Bonds

About 12,28-ditert-butyl-4,20-dioxanonacyclo[24.6.2.27,10.12,22.16,18.08,17.09,14.023,33.030,34]octatriaconta-1(33),2(35),6(36),7,9(14),10,12,15,17,22,24,26(34),27,29,31,37-hexadecaene

12,28-ditert-butyl-4,20-dioxanonacyclo[24.6.2.27,10.12,22.16,18.08,17.09,14.023,33.030,34]octatriaconta-1(33),2(35),6(36),7,9(14),10,12,15,17,22,24,26(34),27,29,31,37-hexadecaene (PubChem CID 102295287) has the molecular formula C44H40O2 and a molecular weight of 600.80 g/mol. Its IUPAC name is 12,28-ditert-butyl-4,20-dioxanonacyclo[24.6.2.27,10.12,22.16,18.08,17.09,14.023,33.030,34]octatriaconta-1(33),2(35),6(36),7,9(14),10,12,15,17,22,24,26(34),27,29,31,37-hexadecaene.

Molecular Properties

Compound Name12,28-ditert-butyl-4,20-dioxanonacyclo[24.6.2.27,10.12,22.16,18.08,17.09,14.023,33.030,34]octatriaconta-1(33),2(35),6(36),7,9(14),10,12,15,17,22,24,26(34),27,29,31,37-hexadecaene
PubChem CID102295287
Molecular FormulaC44H40O2
Molecular Weight600.80 g/mol
Exact Mass600.30
IUPAC Name12,28-ditert-butyl-4,20-dioxanonacyclo[24.6.2.27,10.12,22.16,18.08,17.09,14.023,33.030,34]octatriaconta-1(33),2(35),6(36),7,9(14),10,12,15,17,22,24,26(34),27,29,31,37-hexadecaene
SMILESCC(C)(C)c1cc2ccc3c4cc(c5ccc(c1)c2c35)COCc1cc(c2ccc3cc(C(C)(C)C)cc5ccc1c2c35)COC4
InChIInChI=1S/C44H40O2/c1-43(2,3)33-17-25-7-11-35-29-15-30(36-12-8-26(18-33)39(25)41(35)36)22-46-24-32-16-31(23-45-21-29)37-13-9-27-19-34(44(4,5)6)20-28-10-14-38(32)42(37)40(27)28/h7-20H,21-24H2,1-6H3
InChIKeyIIAHZHYPSFFRFC-UHFFFAOYSA-N
XLogP11.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.80
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12,28-ditert-butyl-4,20-dioxanonacyclo[24.6.2.27,10.12,22.16,18.08,17.09,14.023,33.030,34]octatriaconta-1(33),2(35),6(36),7,9(14),10,12,15,17,22,24,26(34),27,29,31,37-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,28-ditert-butyl-4,20-dioxanonacyclo[24.6.2.27,10.12,22.16,18.08,17.09,14.023,33.030,34]octatriaconta-1(33),2(35),6(36),7,9(14),10,12,15,17,22,24,26(34),27,29,31,37-hexadecaene?
The IUPAC name of 12,28-ditert-butyl-4,20-dioxanonacyclo[24.6.2.27,10.12,22.16,18.08,17.09,14.023,33.030,34]octatriaconta-1(33),2(35),6(36),7,9(14),10,12,15,17,22,24,26(34),27,29,31,37-hexadecaene (CID 102295287) is 12,28-ditert-butyl-4,20-dioxanonacyclo[24.6.2.27,10.12,22.16,18.08,17.09,14.023,33.030,34]octatriaconta-1(33),2(35),6(36),7,9(14),10,12,15,17,22,24,26(34),27,29,31,37-hexadecaene.
What is the SMILES notation for 12,28-ditert-butyl-4,20-dioxanonacyclo[24.6.2.27,10.12,22.16,18.08,17.09,14.023,33.030,34]octatriaconta-1(33),2(35),6(36),7,9(14),10,12,15,17,22,24,26(34),27,29,31,37-hexadecaene?
The canonical SMILES for 12,28-ditert-butyl-4,20-dioxanonacyclo[24.6.2.27,10.12,22.16,18.08,17.09,14.023,33.030,34]octatriaconta-1(33),2(35),6(36),7,9(14),10,12,15,17,22,24,26(34),27,29,31,37-hexadecaene is CC(C)(C)c1cc2ccc3c4cc(c5ccc(c1)c2c35)COCc1cc(c2ccc3cc(C(C)(C)C)cc5ccc1c2c35)COC4.
What is the InChIKey of 12,28-ditert-butyl-4,20-dioxanonacyclo[24.6.2.27,10.12,22.16,18.08,17.09,14.023,33.030,34]octatriaconta-1(33),2(35),6(36),7,9(14),10,12,15,17,22,24,26(34),27,29,31,37-hexadecaene?
The InChIKey is IIAHZHYPSFFRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40O2/c1-43(2,3)33-17-25-7-11-35-29-15-30(36-12-8-26(18-33)39(25)41(35)36)22-46-24-32-16-31(23-45-21-29)37-13-9-27-19-34(44(4,5)6)20-28-10-14-38(32)42(37)40(27)28/h7-20H,21-24H2,1-6H3.
What are the key properties of 12,28-ditert-butyl-4,20-dioxanonacyclo[24.6.2.27,10.12,22.16,18.08,17.09,14.023,33.030,34]octatriaconta-1(33),2(35),6(36),7,9(14),10,12,15,17,22,24,26(34),27,29,31,37-hexadecaene?
12,28-ditert-butyl-4,20-dioxanonacyclo[24.6.2.27,10.12,22.16,18.08,17.09,14.023,33.030,34]octatriaconta-1(33),2(35),6(36),7,9(14),10,12,15,17,22,24,26(34),27,29,31,37-hexadecaene has a molecular weight of 600.80 g/mol, XLogP of 11.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,28-ditert-butyl-4,20-dioxanonacyclo[24.6.2.27,10.12,22.16,18.08,17.09,14.023,33.030,34]octatriaconta-1(33),2(35),6(36),7,9(14),10,12,15,17,22,24,26(34),27,29,31,37-hexadecaene is sourced from PubChem (CID 102295287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).