aniline;6-cyclohexyl-8-iodonaphtho[2,1-b][1]benzofuran;6-cyclohexyl-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine;methane

C58H59IN2O2 — CID 159140009

IUPACaniline;6-cyclohexyl-8-iodonaphtho[2,1-b][1]benzofuran;6-cyclohexyl-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine;methane
SMILESC.C.Ic1cccc2c1oc1c(C3CCCCC3)cc3ccccc3c12.Nc1ccccc1.c1ccc(Nc2cccc3c2oc2c(C4CCCCC4)cc4ccccc4c23)cc1
InChIInChI=1S/C28H25NO.C22H19IO.C6H7N.2CH4/c1-3-10-19(11-4-1)24-18-20-12-7-8-15-22(20)26-23-16-9-17-25(27(23)30-28(24)26)29-21-13-5-2-6-14-21;23-19-12-6-11-17-20-16-10-5-4-9-15(16)13-18(22(20)24-21(17)19)14-7-2-1-3-8-14;7-6-4-2-1-3-5-6;;/h2,5-9,12-19,29H,1,3-4,10-11H2;4-6,9-14H,1-3,7-8H2;1-5H,7H2;2*1H4
InChIKeyKHZAPAIMNQLZRE-UHFFFAOYSA-N
MW943.03 g/mol
LogP18.46
Rot. Bonds4

About aniline;6-cyclohexyl-8-iodonaphtho[2,1-b][1]benzofuran;6-cyclohexyl-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine;methane

aniline;6-cyclohexyl-8-iodonaphtho[2,1-b][1]benzofuran;6-cyclohexyl-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine;methane (PubChem CID 159140009) has the molecular formula C58H59IN2O2 and a molecular weight of 943.03 g/mol. Its IUPAC name is aniline;6-cyclohexyl-8-iodonaphtho[2,1-b][1]benzofuran;6-cyclohexyl-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine;methane.

Molecular Properties

Compound Nameaniline;6-cyclohexyl-8-iodonaphtho[2,1-b][1]benzofuran;6-cyclohexyl-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine;methane
PubChem CID159140009
Molecular FormulaC58H59IN2O2
Molecular Weight943.03 g/mol
Exact Mass942.36
IUPAC Nameaniline;6-cyclohexyl-8-iodonaphtho[2,1-b][1]benzofuran;6-cyclohexyl-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine;methane
SMILESC.C.Ic1cccc2c1oc1c(C3CCCCC3)cc3ccccc3c12.Nc1ccccc1.c1ccc(Nc2cccc3c2oc2c(C4CCCCC4)cc4ccccc4c23)cc1
InChIInChI=1S/C28H25NO.C22H19IO.C6H7N.2CH4/c1-3-10-19(11-4-1)24-18-20-12-7-8-15-22(20)26-23-16-9-17-25(27(23)30-28(24)26)29-21-13-5-2-6-14-21;23-19-12-6-11-17-20-16-10-5-4-9-15(16)13-18(22(20)24-21(17)19)14-7-2-1-3-8-14;7-6-4-2-1-3-5-6;;/h2,5-9,12-19,29H,1,3-4,10-11H2;4-6,9-14H,1-3,7-8H2;1-5H,7H2;2*1H4
InChIKeyKHZAPAIMNQLZRE-UHFFFAOYSA-N
XLogP18.46
TPSA64.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.03
LogP ≤ 518.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze aniline;6-cyclohexyl-8-iodonaphtho[2,1-b][1]benzofuran;6-cyclohexyl-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine;methane with MolForge

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Related Compounds

6-cyclohexyl-N-(3-methylphenyl)naphtho[2,1-b][1]benzofuran-8-amine
CID 146579666
1-N-(6-cyclohexylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-diphenyl-6-N-(4-phenylphenyl)pyrene-1,6-diamine;1-N-(6-cyclohexylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 159264056
6-(2-methylpropyl)-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine
CID 146579665
9-N,15-N-bis(6-cyclohexylnaphtho[2,1-b][1]benzofuran-8-yl)-9-N,15-N,12-triphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 137487958
N-(4-methylphenyl)-6-phenylnaphtho[2,1-b][1]benzofuran-8-amine
CID 126561028
6-N-(6-cyclohexylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 146579315
8-iodo-6-propylnaphtho[2,1-b][1]benzofuran;methane;oxolane;6-propylnaphtho[2,1-b][1]benzofuran
CID 157099658
6-cyclohexyl-10-methylnaphtho[2,1-b][1]benzofuran;6-methylnaphtho[2,1-b][1]benzofuran;8-methylnaphtho[2,1-b][1]benzofuran;17-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;10-methyl-6-phenylnaphtho[2,1-b][1]benzofuran
CID 161250104
4-N-benzo[a]anthracen-1-ylbenzene-1,4-diamine
CID 87352642
6-benzyl-4-cyclohexylnaphtho[2,3-b][1]benzofuran
CID 158456001
4-N-naphthalen-1-ylbenzene-1,4-diamine
CID 4764079
6-methyl-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzofuran-8-amine
CID 171730522

Frequently Asked Questions

What is the IUPAC name of aniline;6-cyclohexyl-8-iodonaphtho[2,1-b][1]benzofuran;6-cyclohexyl-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine;methane?
The IUPAC name of aniline;6-cyclohexyl-8-iodonaphtho[2,1-b][1]benzofuran;6-cyclohexyl-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine;methane (CID 159140009) is aniline;6-cyclohexyl-8-iodonaphtho[2,1-b][1]benzofuran;6-cyclohexyl-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine;methane.
What is the SMILES notation for aniline;6-cyclohexyl-8-iodonaphtho[2,1-b][1]benzofuran;6-cyclohexyl-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine;methane?
The canonical SMILES for aniline;6-cyclohexyl-8-iodonaphtho[2,1-b][1]benzofuran;6-cyclohexyl-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine;methane is C.C.Ic1cccc2c1oc1c(C3CCCCC3)cc3ccccc3c12.Nc1ccccc1.c1ccc(Nc2cccc3c2oc2c(C4CCCCC4)cc4ccccc4c23)cc1.
What is the InChIKey of aniline;6-cyclohexyl-8-iodonaphtho[2,1-b][1]benzofuran;6-cyclohexyl-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine;methane?
The InChIKey is KHZAPAIMNQLZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO.C22H19IO.C6H7N.2CH4/c1-3-10-19(11-4-1)24-18-20-12-7-8-15-22(20)26-23-16-9-17-25(27(23)30-28(24)26)29-21-13-5-2-6-14-21;23-19-12-6-11-17-20-16-10-5-4-9-15(16)13-18(22(20)24-21(17)19)14-7-2-1-3-8-14;7-6-4-2-1-3-5-6;;/h2,5-9,12-19,29H,1,3-4,10-11H2;4-6,9-14H,1-3,7-8H2;1-5H,7H2;2*1H4.
What are the key properties of aniline;6-cyclohexyl-8-iodonaphtho[2,1-b][1]benzofuran;6-cyclohexyl-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine;methane?
aniline;6-cyclohexyl-8-iodonaphtho[2,1-b][1]benzofuran;6-cyclohexyl-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine;methane has a molecular weight of 943.03 g/mol, XLogP of 18.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;6-cyclohexyl-8-iodonaphtho[2,1-b][1]benzofuran;6-cyclohexyl-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine;methane is sourced from PubChem (CID 159140009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).