25,27-bis(bromomethyl)-5,17,26,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene

About 25,27-bis(bromomethyl)-5,17,26,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene

25,27-bis(bromomethyl)-5,17,26,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene (PubChem CID 100992656) has the molecular formula C42H50Br2O4 and a molecular weight of 778.67 g/mol. Its IUPAC name is 25,27-bis(bromomethyl)-5,17,26,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene.

Molecular Properties

Compound Name	25,27-bis(bromomethyl)-5,17,26,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
PubChem CID	100992656
Molecular Formula	C42H50Br2O4
Molecular Weight	778.67 g/mol
Exact Mass	776.21
IUPAC Name	25,27-bis(bromomethyl)-5,17,26,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
SMILES	CCCOc1cc2c(OCCC)c(c1)Cc1cccc(c1CBr)Cc1cc(OCCC)cc(c1OCCC)Cc1cccc(c1CBr)C2
InChI	InChI=1S/C42H50Br2O4/c1-5-15-45-37-23-33-19-29-11-9-13-31(39(29)27-43)21-35-25-38(46-16-6-2)26-36(42(35)48-18-8-4)22-32-14-10-12-30(40(32)28-44)20-34(24-37)41(33)47-17-7-3/h9-14,23-26H,5-8,15-22,27-28H2,1-4H3
InChIKey	DIFQVHVJCOSTJQ-UHFFFAOYSA-N
XLogP	11.31
TPSA	36.92 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	14
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.67
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 25,27-bis(bromomethyl)-5,17,26,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene?

The IUPAC name of 25,27-bis(bromomethyl)-5,17,26,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene (CID 100992656) is 25,27-bis(bromomethyl)-5,17,26,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene.

What is the SMILES notation for 25,27-bis(bromomethyl)-5,17,26,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene?

The canonical SMILES for 25,27-bis(bromomethyl)-5,17,26,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene is CCCOc1cc2c(OCCC)c(c1)Cc1cccc(c1CBr)Cc1cc(OCCC)cc(c1OCCC)Cc1cccc(c1CBr)C2.

What is the InChIKey of 25,27-bis(bromomethyl)-5,17,26,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene?

The InChIKey is DIFQVHVJCOSTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50Br2O4/c1-5-15-45-37-23-33-19-29-11-9-13-31(39(29)27-43)21-35-25-38(46-16-6-2)26-36(42(35)48-18-8-4)22-32-14-10-12-30(40(32)28-44)20-34(24-37)41(33)47-17-7-3/h9-14,23-26H,5-8,15-22,27-28H2,1-4H3.

What are the key properties of 25,27-bis(bromomethyl)-5,17,26,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene?

25,27-bis(bromomethyl)-5,17,26,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene has a molecular weight of 778.67 g/mol, XLogP of 11.31, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25,27-bis(bromomethyl)-5,17,26,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene is sourced from PubChem (CID 100992656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).