7,7'-dinitro-2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine

C49H32N4O4 — CID 101481750

IUPAC7,7'-dinitro-2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
SMILESO=[N+]([O-])c1ccc2c(c1)C1(c3cc(N(c4ccccc4)c4ccccc4)ccc3-2)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C49H32N4O4/c54-52(55)39-23-27-43-41-25-21-37(50(33-13-5-1-6-14-33)34-15-7-2-8-16-34)29-45(41)49(47(43)31-39)46-30-38(22-26-42(46)44-28-24-40(53(56)57)32-48(44)49)51(35-17-9-3-10-18-35)36-19-11-4-12-20-36/h1-32H
InChIKeyMMAFCXWHTRUOBV-UHFFFAOYSA-N
MW740.82 g/mol
LogP12.79
Rot. Bonds8

About 7,7'-dinitro-2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine

7,7'-dinitro-2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine (PubChem CID 101481750) has the molecular formula C49H32N4O4 and a molecular weight of 740.82 g/mol. Its IUPAC name is 7,7'-dinitro-2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine.

Molecular Properties

Compound Name7,7'-dinitro-2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
PubChem CID101481750
Molecular FormulaC49H32N4O4
Molecular Weight740.82 g/mol
Exact Mass740.24
IUPAC Name7,7'-dinitro-2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
SMILESO=[N+]([O-])c1ccc2c(c1)C1(c3cc(N(c4ccccc4)c4ccccc4)ccc3-2)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C49H32N4O4/c54-52(55)39-23-27-43-41-25-21-37(50(33-13-5-1-6-14-33)34-15-7-2-8-16-34)29-45(41)49(47(43)31-39)46-30-38(22-26-42(46)44-28-24-40(53(56)57)32-48(44)49)51(35-17-9-3-10-18-35)36-19-11-4-12-20-36/h1-32H
InChIKeyMMAFCXWHTRUOBV-UHFFFAOYSA-N
XLogP12.79
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.82
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[9,9-bis(4-nitrophenyl)-7-[4-(N-phenylanilino)phenyl]fluoren-2-yl]-N,N-diphenylaniline
CID 130251893
2-N,2-N',2-N',7-N,7-N'-pentakis(4-methylphenyl)-2-N,7-N,7-N'-triphenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 129292300
2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis-phenylspiro[fluorene-9,9'-xanthene]-2,2',7,7'-tetramine
CID 132604176
7-[7-[9,9-diphenyl-7-(N-phenylanilino)fluoren-2-yl]-9,9-diphenylfluoren-2-yl]-N,N,9,9-tetraphenylfluoren-2-amine
CID 101429725
N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2'-amine
CID 121423944
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 161087354
N-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 155079035
N-[4-(4-nitrophenyl)phenyl]-N-(4-phenylphenyl)spiro[benzo[c]xanthene-7,9'-fluorene]-2'-amine
CID 172539704
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 118298482
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118641092
N,N-diphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2-amine
CID 134193979
2-N,2-N,2-N'-tris(4-phenylphenyl)-2-N'-[4-[3-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2,2'-diamine
CID 138662093

Frequently Asked Questions

What is the IUPAC name of 7,7'-dinitro-2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine?
The IUPAC name of 7,7'-dinitro-2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine (CID 101481750) is 7,7'-dinitro-2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine.
What is the SMILES notation for 7,7'-dinitro-2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine?
The canonical SMILES for 7,7'-dinitro-2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine is O=[N+]([O-])c1ccc2c(c1)C1(c3cc(N(c4ccccc4)c4ccccc4)ccc3-2)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 7,7'-dinitro-2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine?
The InChIKey is MMAFCXWHTRUOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N4O4/c54-52(55)39-23-27-43-41-25-21-37(50(33-13-5-1-6-14-33)34-15-7-2-8-16-34)29-45(41)49(47(43)31-39)46-30-38(22-26-42(46)44-28-24-40(53(56)57)32-48(44)49)51(35-17-9-3-10-18-35)36-19-11-4-12-20-36/h1-32H.
What are the key properties of 7,7'-dinitro-2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine?
7,7'-dinitro-2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine has a molecular weight of 740.82 g/mol, XLogP of 12.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7'-dinitro-2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine is sourced from PubChem (CID 101481750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).