1-N-(7'-methyl-9,9'-spirobi[fluorene]-2'-yl)-4-N-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylbenzene-1,4-diamine oxide

C57H40N2O2 — CID 163766448

IUPAC1-N-(7'-methyl-9,9'-spirobi[fluorene]-2'-yl)-4-N-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylbenzene-1,4-diamine oxide
SMILESCc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc([NH+]([O-])c3ccc([NH+]([O-])c4ccc5c(c4)C4(C6=C(C=CCC6)c6ccccc64)c4ccccc4-5)cc3)ccc1-2
InChIInChI=1S/C57H40N2O2/c1-35-22-29-45-47-31-28-39(34-55(47)57(53(45)32-35)51-20-10-4-14-42(51)43-15-5-11-21-52(43)57)59(61)37-25-23-36(24-26-37)58(60)38-27-30-46-44-16-6-9-19-50(44)56(54(46)33-38)48-17-7-2-12-40(48)41-13-3-8-18-49(41)56/h2-7,9-17,19-34,58-59H,8,18H2,1H3
InChIKeyMCRSCBIGUIGONC-UHFFFAOYSA-N
MW784.96 g/mol
LogP11.46
Rot. Bonds4

About 1-N-(7'-methyl-9,9'-spirobi[fluorene]-2'-yl)-4-N-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylbenzene-1,4-diamine oxide

1-N-(7'-methyl-9,9'-spirobi[fluorene]-2'-yl)-4-N-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylbenzene-1,4-diamine oxide (PubChem CID 163766448) has the molecular formula C57H40N2O2 and a molecular weight of 784.96 g/mol. Its IUPAC name is 1-N-(7'-methyl-9,9'-spirobi[fluorene]-2'-yl)-4-N-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylbenzene-1,4-diamine oxide.

Molecular Properties

Compound Name1-N-(7'-methyl-9,9'-spirobi[fluorene]-2'-yl)-4-N-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylbenzene-1,4-diamine oxide
PubChem CID163766448
Molecular FormulaC57H40N2O2
Molecular Weight784.96 g/mol
Exact Mass784.31
IUPAC Name1-N-(7'-methyl-9,9'-spirobi[fluorene]-2'-yl)-4-N-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylbenzene-1,4-diamine oxide
SMILESCc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc([NH+]([O-])c3ccc([NH+]([O-])c4ccc5c(c4)C4(C6=C(C=CCC6)c6ccccc64)c4ccccc4-5)cc3)ccc1-2
InChIInChI=1S/C57H40N2O2/c1-35-22-29-45-47-31-28-39(34-55(47)57(53(45)32-35)51-20-10-4-14-42(51)43-15-5-11-21-52(43)57)59(61)37-25-23-36(24-26-37)58(60)38-27-30-46-44-16-6-9-19-50(44)56(54(46)33-38)48-17-7-2-12-40(48)41-13-3-8-18-49(41)56/h2-7,9-17,19-34,58-59H,8,18H2,1H3
InChIKeyMCRSCBIGUIGONC-UHFFFAOYSA-N
XLogP11.46
TPSA55.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.96
LogP ≤ 511.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-(9,9-diphenyl-7,8-dihydrofluoren-2-yl)-9-(4-methylphenyl)fluorene
CID 145328119
3'-bromo-6'-methylspiro[1,2-dihydrofluorene-9,9'-fluorene]
CID 123378700
1-methyl-4-phenylbenzene;2-methyl-9,9'-spirobi[fluorene];6,9,9-trimethyl-1,2-dihydrofluorene
CID 178165621
2,2',7'-trimethyl-9,9'-spirobi[fluorene]
CID 20807057
4-N-(6-methylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-2'-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 145464393
CID 58607554
CID 58607554
2'-(4-methylphenyl)spiro[1,2,5,6-tetrahydrofluorene-9,9'-fluorene]
CID 142508879
N-(4-phenylphenyl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-amine
CID 166861507
2,6-dimethyl-9,9'-spirobi[fluorene];3,3'-dimethyl-9,9'-spirobi[fluorene];ethane
CID 159071810
2',9,9-trimethylspiro[anthracene-10,9'-fluorene]
CID 142504500
ethane;(8Z)-2'-methylspiro[7,10-dihydrocycloocta[a]indene-11,10'-7H-benzo[a]azulene]
CID 144876245
9-methylspiro[5,6-dihydrobenzo[c]fluorene-7,9'-fluorene]
CID 145137943

Frequently Asked Questions

What is the IUPAC name of 1-N-(7'-methyl-9,9'-spirobi[fluorene]-2'-yl)-4-N-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylbenzene-1,4-diamine oxide?
The IUPAC name of 1-N-(7'-methyl-9,9'-spirobi[fluorene]-2'-yl)-4-N-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylbenzene-1,4-diamine oxide (CID 163766448) is 1-N-(7'-methyl-9,9'-spirobi[fluorene]-2'-yl)-4-N-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylbenzene-1,4-diamine oxide.
What is the SMILES notation for 1-N-(7'-methyl-9,9'-spirobi[fluorene]-2'-yl)-4-N-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylbenzene-1,4-diamine oxide?
The canonical SMILES for 1-N-(7'-methyl-9,9'-spirobi[fluorene]-2'-yl)-4-N-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylbenzene-1,4-diamine oxide is Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc([NH+]([O-])c3ccc([NH+]([O-])c4ccc5c(c4)C4(C6=C(C=CCC6)c6ccccc64)c4ccccc4-5)cc3)ccc1-2.
What is the InChIKey of 1-N-(7'-methyl-9,9'-spirobi[fluorene]-2'-yl)-4-N-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylbenzene-1,4-diamine oxide?
The InChIKey is MCRSCBIGUIGONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N2O2/c1-35-22-29-45-47-31-28-39(34-55(47)57(53(45)32-35)51-20-10-4-14-42(51)43-15-5-11-21-52(43)57)59(61)37-25-23-36(24-26-37)58(60)38-27-30-46-44-16-6-9-19-50(44)56(54(46)33-38)48-17-7-2-12-40(48)41-13-3-8-18-49(41)56/h2-7,9-17,19-34,58-59H,8,18H2,1H3.
What are the key properties of 1-N-(7'-methyl-9,9'-spirobi[fluorene]-2'-yl)-4-N-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylbenzene-1,4-diamine oxide?
1-N-(7'-methyl-9,9'-spirobi[fluorene]-2'-yl)-4-N-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylbenzene-1,4-diamine oxide has a molecular weight of 784.96 g/mol, XLogP of 11.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(7'-methyl-9,9'-spirobi[fluorene]-2'-yl)-4-N-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylbenzene-1,4-diamine oxide is sourced from PubChem (CID 163766448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).