CID 89223321

C107H124BBr — CID 89223321

IUPAC—
SMILES[B]c1cc(-c2ccc3c(c2)C(CCC(C)C)(CCC(C)C)c2cc(-c4ccc5c(c4)C(CCC(C)C)(CCC(C)C)c4ccccc4-5)ccc2-3)cc2c1-c1c(Br)cc(-c3ccc4c(c3)C(CCC(C)C)(CCC(C)C)c3cc(-c5ccc6c(c5)C(CCC(C)C)(CCC(C)C)c5ccccc5-6)ccc3-4)cc1C2(C)C
InChIInChI=1S/C107H124BBr/c1-65(2)39-47-104(48-40-66(3)4)89-25-21-19-23-81(89)83-33-27-73(55-91(83)104)75-29-35-85-87-37-31-77(59-95(87)106(93(85)57-75,51-43-69(9)10)52-44-70(11)12)79-61-97-101(99(108)63-79)102-98(103(97,17)18)62-80(64-100(102)109)78-32-38-88-86-36-30-76(58-94(86)107(96(88)60-78,53-45-71(13)14)54-46-72(15)16)74-28-34-84-82-24-20-22-26-90(82)105(92(84)56-74,49-41-67(5)6)50-42-68(7)8/h19-38,55-72H,39-54H2,1-18H3
InChIKeyXYSCTZGLMHSAHH-UHFFFAOYSA-N
MW1500.88 g/mol
LogP30.77
Rot. Bonds28

About CID 89223321

CID 89223321 (PubChem CID 89223321) has the molecular formula C107H124BBr and a molecular weight of 1500.88 g/mol.

Molecular Properties

Compound NameCID 89223321
PubChem CID89223321
Molecular FormulaC107H124BBr
Molecular Weight1500.88 g/mol
Exact Mass1498.90
IUPAC Name—
SMILES[B]c1cc(-c2ccc3c(c2)C(CCC(C)C)(CCC(C)C)c2cc(-c4ccc5c(c4)C(CCC(C)C)(CCC(C)C)c4ccccc4-5)ccc2-3)cc2c1-c1c(Br)cc(-c3ccc4c(c3)C(CCC(C)C)(CCC(C)C)c3cc(-c5ccc6c(c5)C(CCC(C)C)(CCC(C)C)c5ccccc5-6)ccc3-4)cc1C2(C)C
InChIInChI=1S/C107H124BBr/c1-65(2)39-47-104(48-40-66(3)4)89-25-21-19-23-81(89)83-33-27-73(55-91(83)104)75-29-35-85-87-37-31-77(59-95(87)106(93(85)57-75,51-43-69(9)10)52-44-70(11)12)79-61-97-101(99(108)63-79)102-98(103(97,17)18)62-80(64-100(102)109)78-32-38-88-86-36-30-76(58-94(86)107(96(88)60-78,53-45-71(13)14)54-46-72(15)16)74-28-34-84-82-24-20-22-26-90(82)105(92(84)56-74,49-41-67(5)6)50-42-68(7)8/h19-38,55-72H,39-54H2,1-18H3
InChIKeyXYSCTZGLMHSAHH-UHFFFAOYSA-N
XLogP30.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001500.88
LogP ≤ 530.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-7-[7-bromo-9,9-bis(3-methylbutyl)fluoren-2-yl]-9,9-diethylfluorene
CID 59801302
3-[9,9-bis(3-methylbutyl)fluoren-2-yl]-2,7-bis[7-[9,9-bis(3-methylbutyl)fluoren-2-yl]-9,9-bis(3-methylbutyl)fluoren-2-yl]-6-(9,9-dipropylfluoren-2-yl)-9,9-dimethylfluorene
CID 59245629
2,3,6,7-tetrakis[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]-9,9-bis(3-methylbutyl)fluorene
CID 59245631
7-[7-[7-[9,9-bis(3-methylbutyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-bis(3-methylbutyl)fluoren-2-yl]-9,9-bis(3-methylbutyl)-N,N-diphenylfluoren-2-amine
CID 59348481
7-[7-[7-[7-bromo-9,9-bis(3-methylbutyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-bis(3-methylbutyl)fluoren-2-yl]-9,9-bis(3-methylbutyl)-N,N-diphenylfluoren-2-amine
CID 59348451
1-bromo-9,9-bis(3-methylbutyl)fluorene
CID 69230197
9,9-dimethyl-N,N-diphenyl-7-[3,6,7-tris(9,9-dimethylfluoren-2-yl)-9,9-bis(3-methylbutyl)fluoren-2-yl]fluoren-2-amine
CID 89223325
2,7-bis(9,9-dipropylfluoren-2-yl)-9,9-dipropylfluorene
CID 86174244
2,7-bis[7-(9,9-diethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene;2-(9,9-diethylfluoren-2-yl)-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]-9,9-diethylfluorene;2-(9,9-diethylfluoren-2-yl)-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-diethylfluorene;2-(9,9-diethylfluoren-2-yl)-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 160707659
2-(9,9-diethylfluoren-2-yl)-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58939612
2-bromo-7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 59512866
2-[7-[9,9-bis[(3S)-3,7-dimethyloctyl]-7-methylfluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-7-[9,9-bis[(2S)-2-methylbutyl]fluoren-2-yl]-9,9-bis[(2S)-2-methylbutyl]fluorene
CID 58648648

Frequently Asked Questions

What is the IUPAC name of CID 89223321?
The IUPAC name of CID 89223321 (CID 89223321) is not available.
What is the SMILES notation for CID 89223321?
The canonical SMILES for CID 89223321 is [B]c1cc(-c2ccc3c(c2)C(CCC(C)C)(CCC(C)C)c2cc(-c4ccc5c(c4)C(CCC(C)C)(CCC(C)C)c4ccccc4-5)ccc2-3)cc2c1-c1c(Br)cc(-c3ccc4c(c3)C(CCC(C)C)(CCC(C)C)c3cc(-c5ccc6c(c5)C(CCC(C)C)(CCC(C)C)c5ccccc5-6)ccc3-4)cc1C2(C)C.
What is the InChIKey of CID 89223321?
The InChIKey is XYSCTZGLMHSAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H124BBr/c1-65(2)39-47-104(48-40-66(3)4)89-25-21-19-23-81(89)83-33-27-73(55-91(83)104)75-29-35-85-87-37-31-77(59-95(87)106(93(85)57-75,51-43-69(9)10)52-44-70(11)12)79-61-97-101(99(108)63-79)102-98(103(97,17)18)62-80(64-100(102)109)78-32-38-88-86-36-30-76(58-94(86)107(96(88)60-78,53-45-71(13)14)54-46-72(15)16)74-28-34-84-82-24-20-22-26-90(82)105(92(84)56-74,49-41-67(5)6)50-42-68(7)8/h19-38,55-72H,39-54H2,1-18H3.
What are the key properties of CID 89223321?
CID 89223321 has a molecular weight of 1500.88 g/mol, XLogP of 30.77, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89223321 is sourced from PubChem (CID 89223321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).