5,11-dibromo-17-(3,5-dimethylphenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene

C48H54Br2O4 — CID 25214111

About 5,11-dibromo-17-(3,5-dimethylphenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene

5,11-dibromo-17-(3,5-dimethylphenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene (PubChem CID 25214111) has the molecular formula C48H54Br2O4 and a molecular weight of 854.76 g/mol. Its IUPAC name is 5,11-dibromo-17-(3,5-dimethylphenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene.

Molecular Properties

• Compound Name: 5,11-dibromo-17-(3,5-dimethylphenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
• PubChem CID: 25214111
• Molecular Formula: C48H54Br2O4
• Molecular Weight: 854.76 g/mol
• Exact Mass: 852.24
• IUPAC Name: 5,11-dibromo-17-(3,5-dimethylphenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
• SMILES: CCCOc1c2cccc1Cc1cc(-c3cc(C)cc(C)c3)cc(c1OCCC)Cc1cc(Br)cc(c1OCCC)Cc1cc(Br)cc(c1OCCC)C2
• InChI: InChI=1S/C48H54Br2O4/c1-7-14-51-45-33-12-11-13-34(45)22-39-27-43(49)29-41(47(39)53-16-9-3)26-42-30-44(50)28-40(48(42)54-17-10-4)25-38-24-36(35-19-31(5)18-32(6)20-35)23-37(21-33)46(38)52-15-8-2/h11-13,18-20,23-24,27-30H,7-10,14-17,21-22,25-26H2,1-6H3
• InChIKey: YQIPUWRZTSUXKP-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.76
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5,11-dibromo-17-(3,5-dimethylphenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene?

The IUPAC name of 5,11-dibromo-17-(3,5-dimethylphenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene (CID 25214111) is 5,11-dibromo-17-(3,5-dimethylphenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene.

What is the SMILES notation for 5,11-dibromo-17-(3,5-dimethylphenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene?

The canonical SMILES for 5,11-dibromo-17-(3,5-dimethylphenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene is CCCOc1c2cccc1Cc1cc(-c3cc(C)cc(C)c3)cc(c1OCCC)Cc1cc(Br)cc(c1OCCC)Cc1cc(Br)cc(c1OCCC)C2.

What is the InChIKey of 5,11-dibromo-17-(3,5-dimethylphenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene?

The InChIKey is YQIPUWRZTSUXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54Br2O4/c1-7-14-51-45-33-12-11-13-34(45)22-39-27-43(49)29-41(47(39)53-16-9-3)26-42-30-44(50)28-40(48(42)54-17-10-4)25-38-24-36(35-19-31(5)18-32(6)20-35)23-37(21-33)46(38)52-15-8-2/h11-13,18-20,23-24,27-30H,7-10,14-17,21-22,25-26H2,1-6H3.

What are the key properties of 5,11-dibromo-17-(3,5-dimethylphenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene?

5,11-dibromo-17-(3,5-dimethylphenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene has a molecular weight of 854.76 g/mol, XLogP of 13.33, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11-dibromo-17-(3,5-dimethylphenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene is sourced from PubChem (CID 25214111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).