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

C64H47N3O — CID 164569188

IUPACbenzenecarboximidamide;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
SMILESCc1cccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cccc(-c4ccc5c(c4)c4cccc6oc7cccc5c7c64)c2-3)c1.NCc1ccccc1.[H]/N=C(\N)c1ccccc1
InChIInChI=1S/C50H30O.C7H8N2.C7H9N/c1-29-10-6-11-30(26-29)31-22-25-39-44(28-31)50(41-17-4-2-12-35(41)36-13-3-5-18-42(36)50)43-19-7-14-33(47(39)43)32-23-24-34-37-15-8-20-45-48(37)49-38(40(34)27-32)16-9-21-46(49)51-45;8-7(9)6-4-2-1-3-5-6;8-6-7-4-2-1-3-5-7/h2-28H,1H3;1-5H,(H3,8,9);1-5H,6,8H2
InChIKeyUJUZNDYDPBUGSF-UHFFFAOYSA-N
MW874.10 g/mol
LogP15.43
Rot. Bonds4

About 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

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 (PubChem CID 164569188) has the molecular formula C64H47N3O and a molecular weight of 874.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzenecarboximidamide;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
PubChem CID164569188
Molecular FormulaC64H47N3O
Molecular Weight874.10 g/mol
Exact Mass873.37
IUPAC Namebenzenecarboximidamide;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
SMILESCc1cccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cccc(-c4ccc5c(c4)c4cccc6oc7cccc5c7c64)c2-3)c1.NCc1ccccc1.[H]/N=C(\N)c1ccccc1
InChIInChI=1S/C50H30O.C7H8N2.C7H9N/c1-29-10-6-11-30(26-29)31-22-25-39-44(28-31)50(41-17-4-2-12-35(41)36-13-3-5-18-42(36)50)43-19-7-14-33(47(39)43)32-23-24-34-37-15-8-20-45-48(37)49-38(40(34)27-32)16-9-21-46(49)51-45;8-7(9)6-4-2-1-3-5-6;8-6-7-4-2-1-3-5-7/h2-28H,1H3;1-5H,(H3,8,9);1-5H,6,8H2
InChIKeyUJUZNDYDPBUGSF-UHFFFAOYSA-N
XLogP15.43
TPSA89.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.10
LogP ≤ 515.43
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

[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]methanamine;methanimine;toluene
CID 145452603
2-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]-3-(3-phenylphenyl)quinoxaline
CID 171051318
4-(3-methylphenyl)-6-phenyldibenzofuran;4-phenylbenzenecarboximidamide;phenylmethanamine
CID 142481954
1-(5'-methyl-9,9'-spirobi[fluorene]-2'-yl)dibenzofuran
CID 146397549
9-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole
CID 169060638
2-(3-methylphenyl)-4-(4-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 167260866
2-methyldibenzofuran;2-methyldibenzothiophene;1-methyl-9,9-diphenylfluorene;2-methyl-9,9-diphenylfluorene;3-methyl-9,9-diphenylfluorene;4-methyl-9,9-diphenylfluorene;2-(3-methylphenyl)triphenylene;2-(4-methylphenyl)triphenylene;1-methyltriphenylene;2-methyltriphenylene
CID 161470494
N-[amino(phenyl)methylidene]-9,9-dimethylfluorene-2-carboximidamide;1-(3-methylphenyl)-8-phenanthren-3-yldibenzofuran
CID 145447143
N-benzylmethanimine;9,9-dimethylfluorene;ethane;1-(3-methylphenyl)-8-triphenylen-2-yldibenzofuran
CID 145447202
2-[1-(3-methylphenyl)naphthalen-2-yl]-9,9'-spirobi[fluorene]
CID 145414946
2-(3-methylphenyl)-4-phenyl-6-spiro[fluoreno[3,2-b][1]benzofuran-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
CID 134573599
2-(2-methyl-9,9'-spirobi[fluorene]-2'-yl)dibenzofuran
CID 146397383

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cccc(-c4ccc5c(c4)c4cccc6oc7cccc5c7c64)c2-3)c1.NCc1ccccc1.[H]/N=C(\N)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is UJUZNDYDPBUGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30O.C7H8N2.C7H9N/c1-29-10-6-11-30(26-29)31-22-25-39-44(28-31)50(41-17-4-2-12-35(41)36-13-3-5-18-42(36)50)43-19-7-14-33(47(39)43)32-23-24-34-37-15-8-20-45-48(37)49-38(40(34)27-32)16-9-21-46(49)51-45;8-7(9)6-4-2-1-3-5-6;8-6-7-4-2-1-3-5-7/h2-28H,1H3;1-5H,(H3,8,9);1-5H,6,8H2.
What are the key properties of 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?
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 has a molecular weight of 874.10 g/mol, XLogP of 15.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164569188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).