[4-[2-[7-bis(2,4,6-trimethylphenyl)boranyl-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-diphenylborane

C53H50B2 — CID 91289073

IUPAC[4-[2-[7-bis(2,4,6-trimethylphenyl)boranyl-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-diphenylborane
SMILESCc1cc(C)c(B(c2ccc3c(c2)C(C)(C)c2cc(C=Cc4ccc(B(c5ccccc5)c5ccccc5)cc4)ccc2-3)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C53H50B2/c1-35-29-37(3)51(38(4)30-35)55(52-39(5)31-36(2)32-40(52)6)46-26-28-48-47-27-23-42(33-49(47)53(7,8)50(48)34-46)20-19-41-21-24-45(25-22-41)54(43-15-11-9-12-16-43)44-17-13-10-14-18-44/h9-34H,1-8H3
InChIKeyGXYBBGMEEFQMIF-UHFFFAOYSA-N
MW708.61 g/mol
LogP9.05
Rot. Bonds8

About [4-[2-[7-bis(2,4,6-trimethylphenyl)boranyl-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-diphenylborane

[4-[2-[7-bis(2,4,6-trimethylphenyl)boranyl-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-diphenylborane (PubChem CID 91289073) has the molecular formula C53H50B2 and a molecular weight of 708.61 g/mol. Its IUPAC name is [4-[2-[7-bis(2,4,6-trimethylphenyl)boranyl-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-diphenylborane.

Molecular Properties

Compound Name[4-[2-[7-bis(2,4,6-trimethylphenyl)boranyl-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-diphenylborane
PubChem CID91289073
Molecular FormulaC53H50B2
Molecular Weight708.61 g/mol
Exact Mass708.41
IUPAC Name[4-[2-[7-bis(2,4,6-trimethylphenyl)boranyl-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-diphenylborane
SMILESCc1cc(C)c(B(c2ccc3c(c2)C(C)(C)c2cc(C=Cc4ccc(B(c5ccccc5)c5ccccc5)cc4)ccc2-3)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C53H50B2/c1-35-29-37(3)51(38(4)30-35)55(52-39(5)31-36(2)32-40(52)6)46-26-28-48-47-27-23-42(33-49(47)53(7,8)50(48)34-46)20-19-41-21-24-45(25-22-41)54(43-15-11-9-12-16-43)44-17-13-10-14-18-44/h9-34H,1-8H3
InChIKeyGXYBBGMEEFQMIF-UHFFFAOYSA-N
XLogP9.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.61
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[7-bis(2,4,6-trimethylphenyl)boranyl-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-diphenylborane?
The IUPAC name of [4-[2-[7-bis(2,4,6-trimethylphenyl)boranyl-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-diphenylborane (CID 91289073) is [4-[2-[7-bis(2,4,6-trimethylphenyl)boranyl-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-diphenylborane.
What is the SMILES notation for [4-[2-[7-bis(2,4,6-trimethylphenyl)boranyl-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-diphenylborane?
The canonical SMILES for [4-[2-[7-bis(2,4,6-trimethylphenyl)boranyl-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-diphenylborane is Cc1cc(C)c(B(c2ccc3c(c2)C(C)(C)c2cc(C=Cc4ccc(B(c5ccccc5)c5ccccc5)cc4)ccc2-3)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [4-[2-[7-bis(2,4,6-trimethylphenyl)boranyl-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-diphenylborane?
The InChIKey is GXYBBGMEEFQMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50B2/c1-35-29-37(3)51(38(4)30-35)55(52-39(5)31-36(2)32-40(52)6)46-26-28-48-47-27-23-42(33-49(47)53(7,8)50(48)34-46)20-19-41-21-24-45(25-22-41)54(43-15-11-9-12-16-43)44-17-13-10-14-18-44/h9-34H,1-8H3.
What are the key properties of [4-[2-[7-bis(2,4,6-trimethylphenyl)boranyl-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-diphenylborane?
[4-[2-[7-bis(2,4,6-trimethylphenyl)boranyl-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-diphenylborane has a molecular weight of 708.61 g/mol, XLogP of 9.05, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[7-bis(2,4,6-trimethylphenyl)boranyl-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-diphenylborane is sourced from PubChem (CID 91289073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).