2,7-ditert-butyl-1'-(4-tert-butylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine

C43H46N2 — CID 141125012

IUPAC2,7-ditert-butyl-1'-(4-tert-butylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
SMILESCC(C)(C)c1ccc(-c2c(N)ccc3c2C2(c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc42)c2cc(N)ccc2-3)cc1
InChIInChI=1S/C43H46N2/c1-40(2,3)26-12-10-25(11-13-26)38-37(45)21-20-33-32-19-16-29(44)24-36(32)43(39(33)38)34-22-27(41(4,5)6)14-17-30(34)31-18-15-28(23-35(31)43)42(7,8)9/h10-24H,44-45H2,1-9H3
InChIKeyDGTPMRLLZCEQSX-UHFFFAOYSA-N
MW590.86 g/mol
LogP10.75
Rot. Bonds1

About 2,7-ditert-butyl-1'-(4-tert-butylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine

2,7-ditert-butyl-1'-(4-tert-butylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine (PubChem CID 141125012) has the molecular formula C43H46N2 and a molecular weight of 590.86 g/mol. Its IUPAC name is 2,7-ditert-butyl-1'-(4-tert-butylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine.

Molecular Properties

Compound Name2,7-ditert-butyl-1'-(4-tert-butylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
PubChem CID141125012
Molecular FormulaC43H46N2
Molecular Weight590.86 g/mol
Exact Mass590.37
IUPAC Name2,7-ditert-butyl-1'-(4-tert-butylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
SMILESCC(C)(C)c1ccc(-c2c(N)ccc3c2C2(c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc42)c2cc(N)ccc2-3)cc1
InChIInChI=1S/C43H46N2/c1-40(2,3)26-12-10-25(11-13-26)38-37(45)21-20-33-32-19-16-29(44)24-36(32)43(39(33)38)34-22-27(41(4,5)6)14-17-30(34)31-18-15-28(23-35(31)43)42(7,8)9/h10-24H,44-45H2,1-9H3
InChIKeyDGTPMRLLZCEQSX-UHFFFAOYSA-N
XLogP10.75
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.86
LogP ≤ 510.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-1'-(4-tert-butylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine?
The IUPAC name of 2,7-ditert-butyl-1'-(4-tert-butylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine (CID 141125012) is 2,7-ditert-butyl-1'-(4-tert-butylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine.
What is the SMILES notation for 2,7-ditert-butyl-1'-(4-tert-butylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine?
The canonical SMILES for 2,7-ditert-butyl-1'-(4-tert-butylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine is CC(C)(C)c1ccc(-c2c(N)ccc3c2C2(c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc42)c2cc(N)ccc2-3)cc1.
What is the InChIKey of 2,7-ditert-butyl-1'-(4-tert-butylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine?
The InChIKey is DGTPMRLLZCEQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N2/c1-40(2,3)26-12-10-25(11-13-26)38-37(45)21-20-33-32-19-16-29(44)24-36(32)43(39(33)38)34-22-27(41(4,5)6)14-17-30(34)31-18-15-28(23-35(31)43)42(7,8)9/h10-24H,44-45H2,1-9H3.
What are the key properties of 2,7-ditert-butyl-1'-(4-tert-butylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine?
2,7-ditert-butyl-1'-(4-tert-butylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine has a molecular weight of 590.86 g/mol, XLogP of 10.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-1'-(4-tert-butylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine is sourced from PubChem (CID 141125012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).