2',7'-ditert-butyl-1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-9,9'-spirobi[fluorene]

C40H39Cl — CID 137388241

IUPAC2',7'-ditert-butyl-1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-9,9'-spirobi[fluorene]
SMILESCC1(Cl)C=CC(c2cccc3c2C2(c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc42)c2ccccc2-3)=CC1
InChIInChI=1S/C40H39Cl/c1-37(2,3)26-15-17-30-31-18-16-27(38(4,5)6)24-35(31)40(34(30)23-26)33-14-9-8-11-29(33)32-13-10-12-28(36(32)40)25-19-21-39(7,41)22-20-25/h8-21,23-24H,22H2,1-7H3
InChIKeyVBSVIIDFNGKDFZ-UHFFFAOYSA-N
MW555.21 g/mol
LogP10.97
Rot. Bonds1

About 2',7'-ditert-butyl-1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-9,9'-spirobi[fluorene]

2',7'-ditert-butyl-1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-9,9'-spirobi[fluorene] (PubChem CID 137388241) has the molecular formula C40H39Cl and a molecular weight of 555.21 g/mol. Its IUPAC name is 2',7'-ditert-butyl-1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-9,9'-spirobi[fluorene].

Molecular Properties

Compound Name2',7'-ditert-butyl-1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-9,9'-spirobi[fluorene]
PubChem CID137388241
Molecular FormulaC40H39Cl
Molecular Weight555.21 g/mol
Exact Mass554.27
IUPAC Name2',7'-ditert-butyl-1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-9,9'-spirobi[fluorene]
SMILESCC1(Cl)C=CC(c2cccc3c2C2(c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc42)c2ccccc2-3)=CC1
InChIInChI=1S/C40H39Cl/c1-37(2,3)26-15-17-30-31-18-16-27(38(4,5)6)24-35(31)40(34(30)23-26)33-14-9-8-11-29(33)32-13-10-12-28(36(32)40)25-19-21-39(7,41)22-20-25/h8-21,23-24H,22H2,1-7H3
InChIKeyVBSVIIDFNGKDFZ-UHFFFAOYSA-N
XLogP10.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.21
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-9,9'-spirobi[fluorene];2,2-dimethylpropane;ethane
CID 167665331
N-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 142508836
2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-amine
CID 151739192
2',7'-ditert-butyl-N,N-bis(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-1-amine
CID 142508986
CID 174069072
CID 174069072
2',7'-ditert-butylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]
CID 156896533
9'-bromo-2-tert-butylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]
CID 153288141
1-bromo-4-chlorobenzene;2',7'-ditert-butyl-1-(4-chlorophenyl)-9,9'-spirobi[fluorene];2-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158908239
3,6-ditert-butyl-9,9'-spirobi[fluorene]
CID 156624536
1',3'-ditert-butyl-7'-methyl-9,9'-spirobi[fluorene]
CID 163289482
3-tert-butylspiro[9H-anthracene-10,9'-fluorene]
CID 175918743
CID 156687680
CID 156687680

Frequently Asked Questions

What is the IUPAC name of 2',7'-ditert-butyl-1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-9,9'-spirobi[fluorene]?
The IUPAC name of 2',7'-ditert-butyl-1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-9,9'-spirobi[fluorene] (CID 137388241) is 2',7'-ditert-butyl-1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-9,9'-spirobi[fluorene].
What is the SMILES notation for 2',7'-ditert-butyl-1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-9,9'-spirobi[fluorene]?
The canonical SMILES for 2',7'-ditert-butyl-1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-9,9'-spirobi[fluorene] is CC1(Cl)C=CC(c2cccc3c2C2(c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc42)c2ccccc2-3)=CC1.
What is the InChIKey of 2',7'-ditert-butyl-1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-9,9'-spirobi[fluorene]?
The InChIKey is VBSVIIDFNGKDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39Cl/c1-37(2,3)26-15-17-30-31-18-16-27(38(4,5)6)24-35(31)40(34(30)23-26)33-14-9-8-11-29(33)32-13-10-12-28(36(32)40)25-19-21-39(7,41)22-20-25/h8-21,23-24H,22H2,1-7H3.
What are the key properties of 2',7'-ditert-butyl-1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-9,9'-spirobi[fluorene]?
2',7'-ditert-butyl-1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-9,9'-spirobi[fluorene] has a molecular weight of 555.21 g/mol, XLogP of 10.97, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-ditert-butyl-1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-9,9'-spirobi[fluorene] is sourced from PubChem (CID 137388241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).