5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene

C33H27Br3 — CID 122216790

IUPAC5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
SMILESCC1(C)c2ccc(Br)cc2-c2c1c1c(c3c2C(C)(C)c2ccc(Br)cc2-3)C(C)(C)c2ccc(Br)cc2-1
InChIInChI=1S/C33H27Br3/c1-31(2)22-10-7-16(34)13-19(22)25-28(31)26-20-14-17(35)8-11-23(20)32(3,4)30(26)27-21-15-18(36)9-12-24(21)33(5,6)29(25)27/h7-15H,1-6H3
InChIKeyAJHRPJXKLDJNHT-UHFFFAOYSA-N
MW663.29 g/mol
LogP10.89
Rot. Bonds

About 5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene

5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene (PubChem CID 122216790) has the molecular formula C33H27Br3 and a molecular weight of 663.29 g/mol. Its IUPAC name is 5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene.

Molecular Properties

Compound Name5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
PubChem CID122216790
Molecular FormulaC33H27Br3
Molecular Weight663.29 g/mol
Exact Mass659.97
IUPAC Name5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
SMILESCC1(C)c2ccc(Br)cc2-c2c1c1c(c3c2C(C)(C)c2ccc(Br)cc2-3)C(C)(C)c2ccc(Br)cc2-1
InChIInChI=1S/C33H27Br3/c1-31(2)22-10-7-16(34)13-19(22)25-28(31)26-20-14-17(35)8-11-23(20)32(3,4)30(26)27-21-15-18(36)9-12-24(21)33(5,6)29(25)27/h7-15H,1-6H3
InChIKeyAJHRPJXKLDJNHT-UHFFFAOYSA-N
XLogP10.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.29
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene?
The IUPAC name of 5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene (CID 122216790) is 5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene.
What is the SMILES notation for 5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene?
The canonical SMILES for 5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene is CC1(C)c2ccc(Br)cc2-c2c1c1c(c3c2C(C)(C)c2ccc(Br)cc2-3)C(C)(C)c2ccc(Br)cc2-1.
What is the InChIKey of 5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene?
The InChIKey is AJHRPJXKLDJNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Br3/c1-31(2)22-10-7-16(34)13-19(22)25-28(31)26-20-14-17(35)8-11-23(20)32(3,4)30(26)27-21-15-18(36)9-12-24(21)33(5,6)29(25)27/h7-15H,1-6H3.
What are the key properties of 5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene?
5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene has a molecular weight of 663.29 g/mol, XLogP of 10.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene is sourced from PubChem (CID 122216790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).