5,11-dibromo-25,26-bis(phenylmethoxy)-27,28-dipropoxypentacyclo[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

C48H46Br2O4 — CID 10963953

About 5,11-dibromo-25,26-bis(phenylmethoxy)-27,28-dipropoxypentacyclo[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-25,26-bis(phenylmethoxy)-27,28-dipropoxypentacyclo[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 10963953) has the molecular formula C48H46Br2O4 and a molecular weight of 846.70 g/mol. Its IUPAC name is 5,11-dibromo-25,26-bis(phenylmethoxy)-27,28-dipropoxypentacyclo[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-25,26-bis(phenylmethoxy)-27,28-dipropoxypentacyclo[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: 10963953
• Molecular Formula: C48H46Br2O4
• Molecular Weight: 846.70 g/mol
• Exact Mass: 844.18
• IUPAC Name: 5,11-dibromo-25,26-bis(phenylmethoxy)-27,28-dipropoxypentacyclo[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: CCCOc1c2cc(Br)cc1Cc1cccc(c1OCc1ccccc1)Cc1cccc(c1OCc1ccccc1)Cc1cc(Br)cc(c1OCCC)C2
• InChI: InChI=1S/C48H46Br2O4/c1-3-21-51-47-39-24-37-19-11-17-35(45(37)53-31-33-13-7-5-8-14-33)23-36-18-12-20-38(46(36)54-32-34-15-9-6-10-16-34)25-40-28-44(50)30-42(48(40)52-22-4-2)26-41(47)29-43(49)27-39/h5-20,27-30H,3-4,21-26,31-32H2,1-2H3
• InChIKey: YNOGINJFPAKDMB-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.70
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5,11-dibromo-25,26-bis(phenylmethoxy)-27,28-dipropoxypentacyclo[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-25,26-bis(phenylmethoxy)-27,28-dipropoxypentacyclo[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 10963953) is 5,11-dibromo-25,26-bis(phenylmethoxy)-27,28-dipropoxypentacyclo[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-25,26-bis(phenylmethoxy)-27,28-dipropoxypentacyclo[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-25,26-bis(phenylmethoxy)-27,28-dipropoxypentacyclo[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 CCCOc1c2cc(Br)cc1Cc1cccc(c1OCc1ccccc1)Cc1cccc(c1OCc1ccccc1)Cc1cc(Br)cc(c1OCCC)C2.

What is the InChIKey of 5,11-dibromo-25,26-bis(phenylmethoxy)-27,28-dipropoxypentacyclo[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 YNOGINJFPAKDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46Br2O4/c1-3-21-51-47-39-24-37-19-11-17-35(45(37)53-31-33-13-7-5-8-14-33)23-36-18-12-20-38(46(36)54-32-34-15-9-6-10-16-34)25-40-28-44(50)30-42(48(40)52-22-4-2)26-41(47)29-43(49)27-39/h5-20,27-30H,3-4,21-26,31-32H2,1-2H3.

What are the key properties of 5,11-dibromo-25,26-bis(phenylmethoxy)-27,28-dipropoxypentacyclo[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-25,26-bis(phenylmethoxy)-27,28-dipropoxypentacyclo[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 846.70 g/mol, XLogP of 12.62, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11-dibromo-25,26-bis(phenylmethoxy)-27,28-dipropoxypentacyclo[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 10963953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).