2,3-bis(9,9'-spirobi[fluorene]-2-yl)aniline

C56H35N — CID 90756938

IUPAC2,3-bis(9,9'-spirobi[fluorene]-2-yl)aniline
SMILESNc1cccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c1-c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C56H35N/c57-53-27-13-20-36(34-28-30-43-41-18-5-11-25-49(41)55(51(43)32-34)45-21-7-1-14-37(45)38-15-2-8-22-46(38)55)54(53)35-29-31-44-42-19-6-12-26-50(42)56(52(44)33-35)47-23-9-3-16-39(47)40-17-4-10-24-48(40)56/h1-33H,57H2
InChIKeyKVQQYDJPNJMSJU-UHFFFAOYSA-N
MW721.90 g/mol
LogP13.29
Rot. Bonds2

About 2,3-bis(9,9'-spirobi[fluorene]-2-yl)aniline

2,3-bis(9,9'-spirobi[fluorene]-2-yl)aniline (PubChem CID 90756938) has the molecular formula C56H35N and a molecular weight of 721.90 g/mol. Its IUPAC name is 2,3-bis(9,9'-spirobi[fluorene]-2-yl)aniline.

Molecular Properties

Compound Name2,3-bis(9,9'-spirobi[fluorene]-2-yl)aniline
PubChem CID90756938
Molecular FormulaC56H35N
Molecular Weight721.90 g/mol
Exact Mass721.28
IUPAC Name2,3-bis(9,9'-spirobi[fluorene]-2-yl)aniline
SMILESNc1cccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c1-c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C56H35N/c57-53-27-13-20-36(34-28-30-43-41-18-5-11-25-49(41)55(51(43)32-34)45-21-7-1-14-37(45)38-15-2-8-22-46(38)55)54(53)35-29-31-44-42-19-6-12-26-50(42)56(52(44)33-35)47-23-9-3-16-39(47)40-17-4-10-24-48(40)56/h1-33H,57H2
InChIKeyKVQQYDJPNJMSJU-UHFFFAOYSA-N
XLogP13.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.90
LogP ≤ 513.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2,3,4,5,6-pentakis(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 101469787
2',7'-bis(9,9'-spirobi[fluorene]-1'-yl)-9,9'-spirobi[fluorene]
CID 141243906
4'-[3-[3-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 177266011
3'-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2'-amine
CID 156902667
2-(4-chlorophenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]
CID 130264027
2-[1-(3-methylphenyl)naphthalen-2-yl]-9,9'-spirobi[fluorene]
CID 145414946
2'-(10-phenylanthracen-9-yl)-7'-[4-(10-phenylanthracen-9-yl)phenyl]-9,9'-spirobi[fluorene]
CID 58174877
9,9-diphenyl-2-[2,3,4,5-tetrakis(9,9-diphenylfluoren-2-yl)phenyl]fluorene
CID 59733842
2-(5-bromonaphthalen-1-yl)-9,9'-spirobi[fluorene]
CID 142725067
2-[4-(3,5-diphenylphenyl)phenyl]-9,9'-spirobi[fluorene]
CID 140831168
2-(10-phenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-1'-amine
CID 146215869
2-(3-iodophenyl)-9,9'-spirobi[fluorene]
CID 59668504

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(9,9'-spirobi[fluorene]-2-yl)aniline?
The IUPAC name of 2,3-bis(9,9'-spirobi[fluorene]-2-yl)aniline (CID 90756938) is 2,3-bis(9,9'-spirobi[fluorene]-2-yl)aniline.
What is the SMILES notation for 2,3-bis(9,9'-spirobi[fluorene]-2-yl)aniline?
The canonical SMILES for 2,3-bis(9,9'-spirobi[fluorene]-2-yl)aniline is Nc1cccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c1-c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.
What is the InChIKey of 2,3-bis(9,9'-spirobi[fluorene]-2-yl)aniline?
The InChIKey is KVQQYDJPNJMSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N/c57-53-27-13-20-36(34-28-30-43-41-18-5-11-25-49(41)55(51(43)32-34)45-21-7-1-14-37(45)38-15-2-8-22-46(38)55)54(53)35-29-31-44-42-19-6-12-26-50(42)56(52(44)33-35)47-23-9-3-16-39(47)40-17-4-10-24-48(40)56/h1-33H,57H2.
What are the key properties of 2,3-bis(9,9'-spirobi[fluorene]-2-yl)aniline?
2,3-bis(9,9'-spirobi[fluorene]-2-yl)aniline has a molecular weight of 721.90 g/mol, XLogP of 13.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(9,9'-spirobi[fluorene]-2-yl)aniline is sourced from PubChem (CID 90756938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).