(1R,2R,9R,10S)-11-bromo-12-[(1R,2S,9R,10S)-12-[(1R,2S,9S,10S)-12-bromo-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene

C39H30Br2 — CID 11354313

IUPAC(1R,2R,9R,10S)-11-bromo-12-[(1R,2S,9R,10S)-12-[(1R,2S,9S,10S)-12-bromo-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
SMILESBrC1=C(C2=C(C3=C(Br)[C@@H]4C[C@H]3[C@@H]3c5ccccc5[C@@H]34)[C@@H]3C[C@H]2[C@H]2c4ccccc4[C@H]23)[C@@H]2C[C@H]1[C@@H]1c3ccccc3[C@@H]12
InChIInChI=1S/C39H30Br2/c40-38-26-14-24(30-18-9-3-5-11-20(18)32(26)30)36(38)34-22-13-23(29-17-8-2-1-7-16(17)28(22)29)35(34)37-25-15-27(39(37)41)33-21-12-6-4-10-19(21)31(25)33/h1-12,22-33H,13-15H2/t22-,23+,24+,25-,26-,27+,28+,29-,30+,31-,32-,33+
InChIKeyFAJCOKFVZWUQTM-HGUPVQMLSA-N
MW658.48 g/mol
LogP10.17
Rot. Bonds2

About (1R,2R,9R,10S)-11-bromo-12-[(1R,2S,9R,10S)-12-[(1R,2S,9S,10S)-12-bromo-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene

(1R,2R,9R,10S)-11-bromo-12-[(1R,2S,9R,10S)-12-[(1R,2S,9S,10S)-12-bromo-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene (PubChem CID 11354313) has the molecular formula C39H30Br2 and a molecular weight of 658.48 g/mol. Its IUPAC name is (1R,2R,9R,10S)-11-bromo-12-[(1R,2S,9R,10S)-12-[(1R,2S,9S,10S)-12-bromo-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene.

Molecular Properties

Compound Name(1R,2R,9R,10S)-11-bromo-12-[(1R,2S,9R,10S)-12-[(1R,2S,9S,10S)-12-bromo-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
PubChem CID11354313
Molecular FormulaC39H30Br2
Molecular Weight658.48 g/mol
Exact Mass656.07
IUPAC Name(1R,2R,9R,10S)-11-bromo-12-[(1R,2S,9R,10S)-12-[(1R,2S,9S,10S)-12-bromo-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
SMILESBrC1=C(C2=C(C3=C(Br)[C@@H]4C[C@H]3[C@@H]3c5ccccc5[C@@H]34)[C@@H]3C[C@H]2[C@H]2c4ccccc4[C@H]23)[C@@H]2C[C@H]1[C@@H]1c3ccccc3[C@@H]12
InChIInChI=1S/C39H30Br2/c40-38-26-14-24(30-18-9-3-5-11-20(18)32(26)30)36(38)34-22-13-23(29-17-8-2-1-7-16(17)28(22)29)35(34)37-25-15-27(39(37)41)33-21-12-6-4-10-19(21)31(25)33/h1-12,22-33H,13-15H2/t22-,23+,24+,25-,26-,27+,28+,29-,30+,31-,32-,33+
InChIKeyFAJCOKFVZWUQTM-HGUPVQMLSA-N
XLogP10.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.48
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_2', 'substructure': 'N/A'}

Analyze (1R,2R,9R,10S)-11-bromo-12-[(1R,2S,9R,10S)-12-[(1R,2S,9S,10S)-12-bromo-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R,10S)-11-bromo-12-[(1R,2S,9R,10S)-12-[(1R,2S,9S,10S)-12-bromo-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene?
The IUPAC name of (1R,2R,9R,10S)-11-bromo-12-[(1R,2S,9R,10S)-12-[(1R,2S,9S,10S)-12-bromo-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene (CID 11354313) is (1R,2R,9R,10S)-11-bromo-12-[(1R,2S,9R,10S)-12-[(1R,2S,9S,10S)-12-bromo-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene.
What is the SMILES notation for (1R,2R,9R,10S)-11-bromo-12-[(1R,2S,9R,10S)-12-[(1R,2S,9S,10S)-12-bromo-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene?
The canonical SMILES for (1R,2R,9R,10S)-11-bromo-12-[(1R,2S,9R,10S)-12-[(1R,2S,9S,10S)-12-bromo-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene is BrC1=C(C2=C(C3=C(Br)[C@@H]4C[C@H]3[C@@H]3c5ccccc5[C@@H]34)[C@@H]3C[C@H]2[C@H]2c4ccccc4[C@H]23)[C@@H]2C[C@H]1[C@@H]1c3ccccc3[C@@H]12.
What is the InChIKey of (1R,2R,9R,10S)-11-bromo-12-[(1R,2S,9R,10S)-12-[(1R,2S,9S,10S)-12-bromo-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene?
The InChIKey is FAJCOKFVZWUQTM-HGUPVQMLSA-N. The full InChI is InChI=1S/C39H30Br2/c40-38-26-14-24(30-18-9-3-5-11-20(18)32(26)30)36(38)34-22-13-23(29-17-8-2-1-7-16(17)28(22)29)35(34)37-25-15-27(39(37)41)33-21-12-6-4-10-19(21)31(25)33/h1-12,22-33H,13-15H2/t22-,23+,24+,25-,26-,27+,28+,29-,30+,31-,32-,33+.
What are the key properties of (1R,2R,9R,10S)-11-bromo-12-[(1R,2S,9R,10S)-12-[(1R,2S,9S,10S)-12-bromo-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene?
(1R,2R,9R,10S)-11-bromo-12-[(1R,2S,9R,10S)-12-[(1R,2S,9S,10S)-12-bromo-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene has a molecular weight of 658.48 g/mol, XLogP of 10.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9R,10S)-11-bromo-12-[(1R,2S,9R,10S)-12-[(1R,2S,9S,10S)-12-bromo-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene is sourced from PubChem (CID 11354313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).