(1R,2R,19R,20R)-1,2-dibromoundecacyclo[18.16.2.29,12.02,10.03,8.011,19.013,18.021,26.027,38.030,37.031,36]tetraconta-3,5,7,9,11,13,15,17,21,23,25,27(38),28,30(37),31,33,35,39-octadecaene

C40H22Br2 — CID 134958993

IUPAC(1R,2R,19R,20R)-1,2-dibromoundecacyclo[18.16.2.29,12.02,10.03,8.011,19.013,18.021,26.027,38.030,37.031,36]tetraconta-3,5,7,9,11,13,15,17,21,23,25,27(38),28,30(37),31,33,35,39-octadecaene
SMILESBr[C@]12c3ccccc3-c3ccc4c(c31)[C@@H](c1ccccc1-4)[C@@H]1c3ccccc3-c3ccc4c(c31)[C@]2(Br)c1ccccc1-4
InChIInChI=1S/C40H22Br2/c41-39-31-15-7-5-11-23(31)29-19-17-27-21-9-1-3-13-25(21)33(35(27)37(29)39)34-26-14-4-2-10-22(26)28-18-20-30-24-12-6-8-16-32(24)40(39,42)38(30)36(28)34/h1-20,33-34H/t33-,34-,39+,40+/m0/s1
InChIKeyVSYQQXDDSBXTRE-HVQZGMPCSA-N
MW662.42 g/mol
LogP10.86
Rot. Bonds

About (1R,2R,19R,20R)-1,2-dibromoundecacyclo[18.16.2.29,12.02,10.03,8.011,19.013,18.021,26.027,38.030,37.031,36]tetraconta-3,5,7,9,11,13,15,17,21,23,25,27(38),28,30(37),31,33,35,39-octadecaene

(1R,2R,19R,20R)-1,2-dibromoundecacyclo[18.16.2.29,12.02,10.03,8.011,19.013,18.021,26.027,38.030,37.031,36]tetraconta-3,5,7,9,11,13,15,17,21,23,25,27(38),28,30(37),31,33,35,39-octadecaene (PubChem CID 134958993) has the molecular formula C40H22Br2 and a molecular weight of 662.42 g/mol. Its IUPAC name is (1R,2R,19R,20R)-1,2-dibromoundecacyclo[18.16.2.29,12.02,10.03,8.011,19.013,18.021,26.027,38.030,37.031,36]tetraconta-3,5,7,9,11,13,15,17,21,23,25,27(38),28,30(37),31,33,35,39-octadecaene.

Molecular Properties

Compound Name(1R,2R,19R,20R)-1,2-dibromoundecacyclo[18.16.2.29,12.02,10.03,8.011,19.013,18.021,26.027,38.030,37.031,36]tetraconta-3,5,7,9,11,13,15,17,21,23,25,27(38),28,30(37),31,33,35,39-octadecaene
PubChem CID134958993
Molecular FormulaC40H22Br2
Molecular Weight662.42 g/mol
Exact Mass660.01
IUPAC Name(1R,2R,19R,20R)-1,2-dibromoundecacyclo[18.16.2.29,12.02,10.03,8.011,19.013,18.021,26.027,38.030,37.031,36]tetraconta-3,5,7,9,11,13,15,17,21,23,25,27(38),28,30(37),31,33,35,39-octadecaene
SMILESBr[C@]12c3ccccc3-c3ccc4c(c31)[C@@H](c1ccccc1-4)[C@@H]1c3ccccc3-c3ccc4c(c31)[C@]2(Br)c1ccccc1-4
InChIInChI=1S/C40H22Br2/c41-39-31-15-7-5-11-23(31)29-19-17-27-21-9-1-3-13-25(21)33(35(27)37(29)39)34-26-14-4-2-10-22(26)28-18-20-30-24-12-6-8-16-32(24)40(39,42)38(30)36(28)34/h1-20,33-34H/t33-,34-,39+,40+/m0/s1
InChIKeyVSYQQXDDSBXTRE-HVQZGMPCSA-N
XLogP10.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.42
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R,2R,19R,20R)-1,2-dibromoundecacyclo[18.16.2.29,12.02,10.03,8.011,19.013,18.021,26.027,38.030,37.031,36]tetraconta-3,5,7,9,11,13,15,17,21,23,25,27(38),28,30(37),31,33,35,39-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,19R,20R)-1,2-dibromoundecacyclo[18.16.2.29,12.02,10.03,8.011,19.013,18.021,26.027,38.030,37.031,36]tetraconta-3,5,7,9,11,13,15,17,21,23,25,27(38),28,30(37),31,33,35,39-octadecaene?
The IUPAC name of (1R,2R,19R,20R)-1,2-dibromoundecacyclo[18.16.2.29,12.02,10.03,8.011,19.013,18.021,26.027,38.030,37.031,36]tetraconta-3,5,7,9,11,13,15,17,21,23,25,27(38),28,30(37),31,33,35,39-octadecaene (CID 134958993) is (1R,2R,19R,20R)-1,2-dibromoundecacyclo[18.16.2.29,12.02,10.03,8.011,19.013,18.021,26.027,38.030,37.031,36]tetraconta-3,5,7,9,11,13,15,17,21,23,25,27(38),28,30(37),31,33,35,39-octadecaene.
What is the SMILES notation for (1R,2R,19R,20R)-1,2-dibromoundecacyclo[18.16.2.29,12.02,10.03,8.011,19.013,18.021,26.027,38.030,37.031,36]tetraconta-3,5,7,9,11,13,15,17,21,23,25,27(38),28,30(37),31,33,35,39-octadecaene?
The canonical SMILES for (1R,2R,19R,20R)-1,2-dibromoundecacyclo[18.16.2.29,12.02,10.03,8.011,19.013,18.021,26.027,38.030,37.031,36]tetraconta-3,5,7,9,11,13,15,17,21,23,25,27(38),28,30(37),31,33,35,39-octadecaene is Br[C@]12c3ccccc3-c3ccc4c(c31)[C@@H](c1ccccc1-4)[C@@H]1c3ccccc3-c3ccc4c(c31)[C@]2(Br)c1ccccc1-4.
What is the InChIKey of (1R,2R,19R,20R)-1,2-dibromoundecacyclo[18.16.2.29,12.02,10.03,8.011,19.013,18.021,26.027,38.030,37.031,36]tetraconta-3,5,7,9,11,13,15,17,21,23,25,27(38),28,30(37),31,33,35,39-octadecaene?
The InChIKey is VSYQQXDDSBXTRE-HVQZGMPCSA-N. The full InChI is InChI=1S/C40H22Br2/c41-39-31-15-7-5-11-23(31)29-19-17-27-21-9-1-3-13-25(21)33(35(27)37(29)39)34-26-14-4-2-10-22(26)28-18-20-30-24-12-6-8-16-32(24)40(39,42)38(30)36(28)34/h1-20,33-34H/t33-,34-,39+,40+/m0/s1.
What are the key properties of (1R,2R,19R,20R)-1,2-dibromoundecacyclo[18.16.2.29,12.02,10.03,8.011,19.013,18.021,26.027,38.030,37.031,36]tetraconta-3,5,7,9,11,13,15,17,21,23,25,27(38),28,30(37),31,33,35,39-octadecaene?
(1R,2R,19R,20R)-1,2-dibromoundecacyclo[18.16.2.29,12.02,10.03,8.011,19.013,18.021,26.027,38.030,37.031,36]tetraconta-3,5,7,9,11,13,15,17,21,23,25,27(38),28,30(37),31,33,35,39-octadecaene has a molecular weight of 662.42 g/mol, XLogP of 10.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,19R,20R)-1,2-dibromoundecacyclo[18.16.2.29,12.02,10.03,8.011,19.013,18.021,26.027,38.030,37.031,36]tetraconta-3,5,7,9,11,13,15,17,21,23,25,27(38),28,30(37),31,33,35,39-octadecaene is sourced from PubChem (CID 134958993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).