[6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane

C61H58B2 — CID 123559621

IUPAC[6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc3c(c2)-c2cc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)ccc2C32c3ccccc3-c3ccccc32)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C61H58B2/c1-35-25-39(5)57(40(6)26-35)62(58-41(7)27-36(2)28-42(58)8)47-21-23-55-51(33-47)52-34-48(22-24-56(52)61(55)53-19-15-13-17-49(53)50-18-14-16-20-54(50)61)63(59-43(9)29-37(3)30-44(59)10)60-45(11)31-38(4)32-46(60)12/h13-34H,1-12H3
InChIKeyINFKWXWXNWSSRH-UHFFFAOYSA-N
MW812.76 g/mol
LogP10.76
Rot. Bonds6

About [6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane

[6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 123559621) has the molecular formula C61H58B2 and a molecular weight of 812.76 g/mol. Its IUPAC name is [6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID123559621
Molecular FormulaC61H58B2
Molecular Weight812.76 g/mol
Exact Mass812.47
IUPAC Name[6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc3c(c2)-c2cc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)ccc2C32c3ccccc3-c3ccccc32)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C61H58B2/c1-35-25-39(5)57(40(6)26-35)62(58-41(7)27-36(2)28-42(58)8)47-21-23-55-51(33-47)52-34-48(22-24-56(52)61(55)53-19-15-13-17-49(53)50-18-14-16-20-54(50)61)63(59-43(9)29-37(3)30-44(59)10)60-45(11)31-38(4)32-46(60)12/h13-34H,1-12H3
InChIKeyINFKWXWXNWSSRH-UHFFFAOYSA-N
XLogP10.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.76
LogP ≤ 510.76
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

[7-bis(2,4,6-trimethylphenyl)boranyl-2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl]-bis(2,4,6-trimethylphenyl)borane
CID 22389524
[4-[7-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-9,9-diphenylfluoren-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 102599898
1',3'-dimethyl-9,9'-spirobi[fluorene]
CID 169054935
[4-[2-[7-bis(2,4,6-trimethylphenyl)boranyl-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-diphenylborane
CID 91289073
2,6-dimethyl-9,9'-spirobi[fluorene];3,3'-dimethyl-9,9'-spirobi[fluorene];ethane
CID 159071810
CID 58607554
CID 58607554
3-methyl-9,9'-spirobi[fluorene]-3'-amine
CID 142477191
3,4'-dimethyl-9,9'-spirobi[fluorene]
CID 145204038
[4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 102031859
2,2',7'-trimethyl-9,9'-spirobi[fluorene]
CID 20807057
3-methyl-9,9'-spirobi[fluorene]-2',7'-diamine
CID 121368255
[10-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]boranylanthracen-9-yl]-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]borane
CID 102241957

Frequently Asked Questions

What is the IUPAC name of [6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane (CID 123559621) is [6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc3c(c2)-c2cc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)ccc2C32c3ccccc3-c3ccccc32)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is INFKWXWXNWSSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H58B2/c1-35-25-39(5)57(40(6)26-35)62(58-41(7)27-36(2)28-42(58)8)47-21-23-55-51(33-47)52-34-48(22-24-56(52)61(55)53-19-15-13-17-49(53)50-18-14-16-20-54(50)61)63(59-43(9)29-37(3)30-44(59)10)60-45(11)31-38(4)32-46(60)12/h13-34H,1-12H3.
What are the key properties of [6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane?
[6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 812.76 g/mol, XLogP of 10.76, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 123559621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).