(9,9-dimethylfluoren-4-yl)methanamine;4-[2-methyl-3-(4-triphenylen-2-ylphenoxy)phenyl]benzenecarboximidamide;toluene

C61H53N3O — CID 145447236

IUPAC(9,9-dimethylfluoren-4-yl)methanamine;4-[2-methyl-3-(4-triphenylen-2-ylphenoxy)phenyl]benzenecarboximidamide;toluene
SMILESCC1(C)c2ccccc2-c2c(CN)cccc21.Cc1ccccc1.[H]/N=C(\N)c1ccc(-c2cccc(Oc3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)c2C)cc1
InChIInChI=1S/C38H28N2O.C16H17N.C7H8/c1-24-30(26-13-15-27(16-14-26)38(39)40)11-6-12-37(24)41-29-20-17-25(18-21-29)28-19-22-35-33-9-3-2-7-31(33)32-8-4-5-10-34(32)36(35)23-28;1-16(2)13-8-4-3-7-12(13)15-11(10-17)6-5-9-14(15)16;1-7-5-3-2-4-6-7/h2-23H,1H3,(H3,39,40);3-9H,10,17H2,1-2H3;2-6H,1H3
InChIKeyMACOCKOIUOXARP-UHFFFAOYSA-N
MW844.12 g/mol
LogP15.31
Rot. Bonds6

About (9,9-dimethylfluoren-4-yl)methanamine;4-[2-methyl-3-(4-triphenylen-2-ylphenoxy)phenyl]benzenecarboximidamide;toluene

(9,9-dimethylfluoren-4-yl)methanamine;4-[2-methyl-3-(4-triphenylen-2-ylphenoxy)phenyl]benzenecarboximidamide;toluene (PubChem CID 145447236) has the molecular formula C61H53N3O and a molecular weight of 844.12 g/mol. Its IUPAC name is (9,9-dimethylfluoren-4-yl)methanamine;4-[2-methyl-3-(4-triphenylen-2-ylphenoxy)phenyl]benzenecarboximidamide;toluene.

Molecular Properties

Compound Name(9,9-dimethylfluoren-4-yl)methanamine;4-[2-methyl-3-(4-triphenylen-2-ylphenoxy)phenyl]benzenecarboximidamide;toluene
PubChem CID145447236
Molecular FormulaC61H53N3O
Molecular Weight844.12 g/mol
Exact Mass843.42
IUPAC Name(9,9-dimethylfluoren-4-yl)methanamine;4-[2-methyl-3-(4-triphenylen-2-ylphenoxy)phenyl]benzenecarboximidamide;toluene
SMILESCC1(C)c2ccccc2-c2c(CN)cccc21.Cc1ccccc1.[H]/N=C(\N)c1ccc(-c2cccc(Oc3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)c2C)cc1
InChIInChI=1S/C38H28N2O.C16H17N.C7H8/c1-24-30(26-13-15-27(16-14-26)38(39)40)11-6-12-37(24)41-29-20-17-25(18-21-29)28-19-22-35-33-9-3-2-7-31(33)32-8-4-5-10-34(32)36(35)23-28;1-16(2)13-8-4-3-7-12(13)15-11(10-17)6-5-9-14(15)16;1-7-5-3-2-4-6-7/h2-23H,1H3,(H3,39,40);3-9H,10,17H2,1-2H3;2-6H,1H3
InChIKeyMACOCKOIUOXARP-UHFFFAOYSA-N
XLogP15.31
TPSA85.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.12
LogP ≤ 515.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

benzenecarboximidamide;8-[7'-(3-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene;phenylmethanamine
CID 164569188
4-(3-methylphenyl)-6-phenyldibenzofuran;4-phenylbenzenecarboximidamide;phenylmethanamine
CID 142481954
1-methyl-3-phenoxy-5-phenylbenzene;2-methyl-1-phenoxy-3-phenylbenzene;2-methyl-1-phenoxy-4-phenylbenzene;2-methyl-4-phenoxy-1-phenylbenzene;1,9,9-trimethylfluorene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene;4,9,9-trimethylfluorene
CID 158626161
benzenecarboximidamide;[2-(4,6-diphenylpyrimidin-2-yl)phenyl]methanamine;toluene
CID 145303404
21,21-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 157131299
(Z)-1-[3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenyl]-N'-methylidene-3-(4-phenylphenyl)prop-2-ene-1,3-diimine;toluene
CID 145452834
9-(9,9-dimethylfluoren-4-yl)-2-methyl-10-(4-phenylphenyl)anthracene
CID 59196543
4-(2-methoxyphenyl)benzenecarboximidamide
CID 82287821
4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide;benzenecarboximidamide;toluene
CID 145212337
9-(9,9-dimethylfluoren-4-yl)-2-methyl-10-(6-naphthalen-1-ylnaphthalen-2-yl)anthracene;9-(9,9-dimethylfluoren-4-yl)-2-methyl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 158036486
N-[amino(phenyl)methylidene]-3-[3-(9,9-dimethylfluoren-2-yl)phenyl]benzenecarboximidamide;toluene
CID 145110773
9-(9,9-dimethylfluoren-4-yl)-10-(2-naphthalen-2-ylphenyl)-2-phenylanthracene
CID 59196370

Frequently Asked Questions

What is the IUPAC name of (9,9-dimethylfluoren-4-yl)methanamine;4-[2-methyl-3-(4-triphenylen-2-ylphenoxy)phenyl]benzenecarboximidamide;toluene?
The IUPAC name of (9,9-dimethylfluoren-4-yl)methanamine;4-[2-methyl-3-(4-triphenylen-2-ylphenoxy)phenyl]benzenecarboximidamide;toluene (CID 145447236) is (9,9-dimethylfluoren-4-yl)methanamine;4-[2-methyl-3-(4-triphenylen-2-ylphenoxy)phenyl]benzenecarboximidamide;toluene.
What is the SMILES notation for (9,9-dimethylfluoren-4-yl)methanamine;4-[2-methyl-3-(4-triphenylen-2-ylphenoxy)phenyl]benzenecarboximidamide;toluene?
The canonical SMILES for (9,9-dimethylfluoren-4-yl)methanamine;4-[2-methyl-3-(4-triphenylen-2-ylphenoxy)phenyl]benzenecarboximidamide;toluene is CC1(C)c2ccccc2-c2c(CN)cccc21.Cc1ccccc1.[H]/N=C(\N)c1ccc(-c2cccc(Oc3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)c2C)cc1.
What is the InChIKey of (9,9-dimethylfluoren-4-yl)methanamine;4-[2-methyl-3-(4-triphenylen-2-ylphenoxy)phenyl]benzenecarboximidamide;toluene?
The InChIKey is MACOCKOIUOXARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2O.C16H17N.C7H8/c1-24-30(26-13-15-27(16-14-26)38(39)40)11-6-12-37(24)41-29-20-17-25(18-21-29)28-19-22-35-33-9-3-2-7-31(33)32-8-4-5-10-34(32)36(35)23-28;1-16(2)13-8-4-3-7-12(13)15-11(10-17)6-5-9-14(15)16;1-7-5-3-2-4-6-7/h2-23H,1H3,(H3,39,40);3-9H,10,17H2,1-2H3;2-6H,1H3.
What are the key properties of (9,9-dimethylfluoren-4-yl)methanamine;4-[2-methyl-3-(4-triphenylen-2-ylphenoxy)phenyl]benzenecarboximidamide;toluene?
(9,9-dimethylfluoren-4-yl)methanamine;4-[2-methyl-3-(4-triphenylen-2-ylphenoxy)phenyl]benzenecarboximidamide;toluene has a molecular weight of 844.12 g/mol, XLogP of 15.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9,9-dimethylfluoren-4-yl)methanamine;4-[2-methyl-3-(4-triphenylen-2-ylphenoxy)phenyl]benzenecarboximidamide;toluene is sourced from PubChem (CID 145447236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).