propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)benzene-1,2-diamine

C52H40N2 — CID 145353449

IUPACpropane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)benzene-1,2-diamine
SMILESCCC.Nc1ccccc1Nc1ccc(-c2ccc3cc4c(cc3c2)C2(c3ccccc3-c3ccccc32)c2c-4c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C49H32N2.C3H8/c50-45-19-9-10-20-46(45)51-34-25-23-30(24-26-34)31-21-22-32-28-41-44(29-33(32)27-31)49(42-17-7-5-13-37(42)38-14-6-8-18-43(38)49)48-40-16-4-2-12-36(40)35-11-1-3-15-39(35)47(41)48;1-3-2/h1-29,51H,50H2;3H2,1-2H3
InChIKeyDLFSSPQLLKSOAF-UHFFFAOYSA-N
MW692.91 g/mol
LogP13.90
Rot. Bonds3

About propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)benzene-1,2-diamine

propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)benzene-1,2-diamine (PubChem CID 145353449) has the molecular formula C52H40N2 and a molecular weight of 692.91 g/mol. Its IUPAC name is propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Namepropane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)benzene-1,2-diamine
PubChem CID145353449
Molecular FormulaC52H40N2
Molecular Weight692.91 g/mol
Exact Mass692.32
IUPAC Namepropane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)benzene-1,2-diamine
SMILESCCC.Nc1ccccc1Nc1ccc(-c2ccc3cc4c(cc3c2)C2(c3ccccc3-c3ccccc32)c2c-4c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C49H32N2.C3H8/c50-45-19-9-10-20-46(45)51-34-25-23-30(24-26-34)31-21-22-32-28-41-44(29-33(32)27-31)49(42-17-7-5-13-37(42)38-14-6-8-18-43(38)49)48-40-16-4-2-12-36(40)35-11-1-3-15-39(35)47(41)48;1-3-2/h1-29,51H,50H2;3H2,1-2H3
InChIKeyDLFSSPQLLKSOAF-UHFFFAOYSA-N
XLogP13.90
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.91
LogP ≤ 513.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)benzene-1,2-diamine with MolForge

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Related Compounds

propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzene-1,2-diamine
CID 145353433
4-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)pyridine
CID 137492910
2-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylphenyl)benzene-1,2-diamine;toluene
CID 145353167
5'-triphenylen-2-ylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene]
CID 140962396
2,4-diphenyl-6-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)-1,3,5-triazine
CID 137493485
1-(2-methylphenyl)naphthalene;2-N-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzene-1,2-diamine
CID 143548310
1-methyl-2-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)benzimidazole
CID 137493437
2-[10-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)anthracen-9-yl]dibenzofuran
CID 137494278
20'-(2-pyren-1-ylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene];20'-(3-pyren-1-ylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene];20'-(4-pyren-1-ylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]
CID 158430376
N-(2,4-diphenylphenyl)-N-phenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-amine
CID 137493757
25,25-diphenyl-20-[4-(10-phenylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 140725639
25,25-diphenyl-20-[10-(3-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 140725874

Frequently Asked Questions

What is the IUPAC name of propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)benzene-1,2-diamine?
The IUPAC name of propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)benzene-1,2-diamine (CID 145353449) is propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)benzene-1,2-diamine.
What is the SMILES notation for propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)benzene-1,2-diamine?
The canonical SMILES for propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)benzene-1,2-diamine is CCC.Nc1ccccc1Nc1ccc(-c2ccc3cc4c(cc3c2)C2(c3ccccc3-c3ccccc32)c2c-4c3ccccc3c3ccccc23)cc1.
What is the InChIKey of propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)benzene-1,2-diamine?
The InChIKey is DLFSSPQLLKSOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2.C3H8/c50-45-19-9-10-20-46(45)51-34-25-23-30(24-26-34)31-21-22-32-28-41-44(29-33(32)27-31)49(42-17-7-5-13-37(42)38-14-6-8-18-43(38)49)48-40-16-4-2-12-36(40)35-11-1-3-15-39(35)47(41)48;1-3-2/h1-29,51H,50H2;3H2,1-2H3.
What are the key properties of propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)benzene-1,2-diamine?
propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)benzene-1,2-diamine has a molecular weight of 692.91 g/mol, XLogP of 13.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 145353449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).