6,7-dibromo-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene

C24H16Br2O — CID 4570823

IUPAC6,7-dibromo-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene
SMILESBrc1cc2c(cc1Br)C1OC2C2C3c4ccccc4C(c4ccccc43)C12
InChIInChI=1S/C24H16Br2O/c25-17-9-15-16(10-18(17)26)24-22-20-12-6-2-1-5-11(12)19(21(22)23(15)27-24)13-7-3-4-8-14(13)20/h1-10,19-24H
InChIKeyNMTADBHECJTOGJ-UHFFFAOYSA-N
MW480.20 g/mol
LogP6.86
Rot. Bonds

About 6,7-dibromo-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene

6,7-dibromo-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene (PubChem CID 4570823) has the molecular formula C24H16Br2O and a molecular weight of 480.20 g/mol. Its IUPAC name is 6,7-dibromo-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene.

Molecular Properties

Compound Name6,7-dibromo-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene
PubChem CID4570823
Molecular FormulaC24H16Br2O
Molecular Weight480.20 g/mol
Exact Mass477.96
IUPAC Name6,7-dibromo-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene
SMILESBrc1cc2c(cc1Br)C1OC2C2C3c4ccccc4C(c4ccccc43)C12
InChIInChI=1S/C24H16Br2O/c25-17-9-15-16(10-18(17)26)24-22-20-12-6-2-1-5-11(12)19(21(22)23(15)27-24)13-7-3-4-8-14(13)20/h1-10,19-24H
InChIKeyNMTADBHECJTOGJ-UHFFFAOYSA-N
XLogP6.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.20
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6,7-dibromo-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-dibromo-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene?
The IUPAC name of 6,7-dibromo-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene (CID 4570823) is 6,7-dibromo-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene.
What is the SMILES notation for 6,7-dibromo-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene?
The canonical SMILES for 6,7-dibromo-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene is Brc1cc2c(cc1Br)C1OC2C2C3c4ccccc4C(c4ccccc43)C12.
What is the InChIKey of 6,7-dibromo-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene?
The InChIKey is NMTADBHECJTOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Br2O/c25-17-9-15-16(10-18(17)26)24-22-20-12-6-2-1-5-11(12)19(21(22)23(15)27-24)13-7-3-4-8-14(13)20/h1-10,19-24H.
What are the key properties of 6,7-dibromo-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene?
6,7-dibromo-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene has a molecular weight of 480.20 g/mol, XLogP of 6.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dibromo-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene is sourced from PubChem (CID 4570823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).