2',7'-dibromo-2,3-dimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene];2,7-dibromo-9-[2-(3,4-dioctoxyphenyl)-4,5-dimethylphenyl]fluoren-9-ol

C86H102Br4O5 — CID 123632574

IUPAC2',7'-dibromo-2,3-dimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene];2,7-dibromo-9-[2-(3,4-dioctoxyphenyl)-4,5-dimethylphenyl]fluoren-9-ol
SMILESCCCCCCCCOc1cc2c(cc1OCCCCCCCC)C1(c3cc(Br)ccc3-c3ccc(Br)cc31)c1cc(C)c(C)cc1-2.CCCCCCCCOc1ccc(-c2cc(C)c(C)cc2C2(O)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1OCCCCCCCC
InChIInChI=1S/C43H52Br2O3.C43H50Br2O2/c1-5-7-9-11-13-15-23-47-41-22-17-32(27-42(41)48-24-16-14-12-10-8-6-2)37-25-30(3)31(4)26-38(37)43(46)39-28-33(44)18-20-35(39)36-21-19-34(45)29-40(36)43;1-5-7-9-11-13-15-21-46-41-27-36-35-23-29(3)30(4)24-37(35)43(40(36)28-42(41)47-22-16-14-12-10-8-6-2)38-25-31(44)17-19-33(38)34-20-18-32(45)26-39(34)43/h17-22,25-29,46H,5-16,23-24H2,1-4H3;17-20,23-28H,5-16,21-22H2,1-4H3
InChIKeyGEZIAMIWCRYGOI-UHFFFAOYSA-N
MW1535.37 g/mol
LogP26.89
Rot. Bonds34

About 2',7'-dibromo-2,3-dimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene];2,7-dibromo-9-[2-(3,4-dioctoxyphenyl)-4,5-dimethylphenyl]fluoren-9-ol

2',7'-dibromo-2,3-dimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene];2,7-dibromo-9-[2-(3,4-dioctoxyphenyl)-4,5-dimethylphenyl]fluoren-9-ol (PubChem CID 123632574) has the molecular formula C86H102Br4O5 and a molecular weight of 1535.37 g/mol. Its IUPAC name is 2',7'-dibromo-2,3-dimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene];2,7-dibromo-9-[2-(3,4-dioctoxyphenyl)-4,5-dimethylphenyl]fluoren-9-ol.

Molecular Properties

Compound Name2',7'-dibromo-2,3-dimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene];2,7-dibromo-9-[2-(3,4-dioctoxyphenyl)-4,5-dimethylphenyl]fluoren-9-ol
PubChem CID123632574
Molecular FormulaC86H102Br4O5
Molecular Weight1535.37 g/mol
Exact Mass1530.45
IUPAC Name2',7'-dibromo-2,3-dimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene];2,7-dibromo-9-[2-(3,4-dioctoxyphenyl)-4,5-dimethylphenyl]fluoren-9-ol
SMILESCCCCCCCCOc1cc2c(cc1OCCCCCCCC)C1(c3cc(Br)ccc3-c3ccc(Br)cc31)c1cc(C)c(C)cc1-2.CCCCCCCCOc1ccc(-c2cc(C)c(C)cc2C2(O)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1OCCCCCCCC
InChIInChI=1S/C43H52Br2O3.C43H50Br2O2/c1-5-7-9-11-13-15-23-47-41-22-17-32(27-42(41)48-24-16-14-12-10-8-6-2)37-25-30(3)31(4)26-38(37)43(46)39-28-33(44)18-20-35(39)36-21-19-34(45)29-40(36)43;1-5-7-9-11-13-15-21-46-41-27-36-35-23-29(3)30(4)24-37(35)43(40(36)28-42(41)47-22-16-14-12-10-8-6-2)38-25-31(44)17-19-33(38)34-20-18-32(45)26-39(34)43/h17-22,25-29,46H,5-16,23-24H2,1-4H3;17-20,23-28H,5-16,21-22H2,1-4H3
InChIKeyGEZIAMIWCRYGOI-UHFFFAOYSA-N
XLogP26.89
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001535.37
LogP ≤ 526.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2',7'-dibromo-2,3-dimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene];2,7-dibromo-9-[2-(3,4-dioctoxyphenyl)-4,5-dimethylphenyl]fluoren-9-ol with MolForge

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Related Compounds

3-(2-bromo-4,5-dioctoxyphenyl)pyridine;2,7-dibromo-9-(4,5-dioctoxy-2-pyridin-3-ylphenyl)fluoren-9-ol;2,7-dibromo-6',7'-dioctoxyspiro[fluorene-9,9'-indeno[2,1-b]pyridine];2,7-dimethyl-6',7'-dioctoxyspiro[fluorene-9,9'-indeno[2,1-b]pyridine]
CID 91323967
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
3-methyl-10-(4-octoxyphenyl)-7-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)phenoxazine
CID 58274125
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
4-bromo-1,2-dibutoxybenzene
CID 10870333
2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
CID 132990482
(9R,10S)-9,10-bis(3,4-dihexoxyphenyl)phenanthrene-9,10-diol
CID 10795236
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
3-[9-(4-butylphenyl)-9-(3,4-didecoxyphenyl)-7-methylfluoren-2-yl]-9-(3,5-dimethyl-4-octoxyphenyl)-6-[9-(3,4-dipentoxyphenyl)-7-methyl-9-phenylfluoren-2-yl]carbazole;2,7-dibromo-9-(4-butylphenyl)-9-(3,4-didecoxyphenyl)fluorene
CID 123601449
2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol
CID 59479587

Frequently Asked Questions

What is the IUPAC name of 2',7'-dibromo-2,3-dimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene];2,7-dibromo-9-[2-(3,4-dioctoxyphenyl)-4,5-dimethylphenyl]fluoren-9-ol?
The IUPAC name of 2',7'-dibromo-2,3-dimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene];2,7-dibromo-9-[2-(3,4-dioctoxyphenyl)-4,5-dimethylphenyl]fluoren-9-ol (CID 123632574) is 2',7'-dibromo-2,3-dimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene];2,7-dibromo-9-[2-(3,4-dioctoxyphenyl)-4,5-dimethylphenyl]fluoren-9-ol.
What is the SMILES notation for 2',7'-dibromo-2,3-dimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene];2,7-dibromo-9-[2-(3,4-dioctoxyphenyl)-4,5-dimethylphenyl]fluoren-9-ol?
The canonical SMILES for 2',7'-dibromo-2,3-dimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene];2,7-dibromo-9-[2-(3,4-dioctoxyphenyl)-4,5-dimethylphenyl]fluoren-9-ol is CCCCCCCCOc1cc2c(cc1OCCCCCCCC)C1(c3cc(Br)ccc3-c3ccc(Br)cc31)c1cc(C)c(C)cc1-2.CCCCCCCCOc1ccc(-c2cc(C)c(C)cc2C2(O)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1OCCCCCCCC.
What is the InChIKey of 2',7'-dibromo-2,3-dimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene];2,7-dibromo-9-[2-(3,4-dioctoxyphenyl)-4,5-dimethylphenyl]fluoren-9-ol?
The InChIKey is GEZIAMIWCRYGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52Br2O3.C43H50Br2O2/c1-5-7-9-11-13-15-23-47-41-22-17-32(27-42(41)48-24-16-14-12-10-8-6-2)37-25-30(3)31(4)26-38(37)43(46)39-28-33(44)18-20-35(39)36-21-19-34(45)29-40(36)43;1-5-7-9-11-13-15-21-46-41-27-36-35-23-29(3)30(4)24-37(35)43(40(36)28-42(41)47-22-16-14-12-10-8-6-2)38-25-31(44)17-19-33(38)34-20-18-32(45)26-39(34)43/h17-22,25-29,46H,5-16,23-24H2,1-4H3;17-20,23-28H,5-16,21-22H2,1-4H3.
What are the key properties of 2',7'-dibromo-2,3-dimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene];2,7-dibromo-9-[2-(3,4-dioctoxyphenyl)-4,5-dimethylphenyl]fluoren-9-ol?
2',7'-dibromo-2,3-dimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene];2,7-dibromo-9-[2-(3,4-dioctoxyphenyl)-4,5-dimethylphenyl]fluoren-9-ol has a molecular weight of 1535.37 g/mol, XLogP of 26.89, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-dibromo-2,3-dimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene];2,7-dibromo-9-[2-(3,4-dioctoxyphenyl)-4,5-dimethylphenyl]fluoren-9-ol is sourced from PubChem (CID 123632574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).