(8-chrysen-2-yldibenzofuran-1-yl)methanimine;phenylmethanamine;toluene

C45H36N2O — CID 145447641

IUPAC(8-chrysen-2-yldibenzofuran-1-yl)methanimine;phenylmethanamine;toluene
SMILESCc1ccccc1.NCc1ccccc1.[H]/N=C/c1cccc2oc3ccc(-c4ccc5c(ccc6c7ccccc7ccc56)c4)cc3c12
InChIInChI=1S/C31H19NO.C7H9N.C7H8/c32-18-23-5-3-7-30-31(23)28-17-21(11-15-29(28)33-30)20-9-12-25-22(16-20)10-14-26-24-6-2-1-4-19(24)8-13-27(25)26;8-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-18,32H;1-5H,6,8H2;2-6H,1H3/b32-18+;;
InChIKeyUNPFMBFEMXTQTP-ACENNGEBSA-N
MW620.80 g/mol
LogP11.85
Rot. Bonds3

About (8-chrysen-2-yldibenzofuran-1-yl)methanimine;phenylmethanamine;toluene

(8-chrysen-2-yldibenzofuran-1-yl)methanimine;phenylmethanamine;toluene (PubChem CID 145447641) has the molecular formula C45H36N2O and a molecular weight of 620.80 g/mol. Its IUPAC name is (8-chrysen-2-yldibenzofuran-1-yl)methanimine;phenylmethanamine;toluene.

Molecular Properties

Compound Name(8-chrysen-2-yldibenzofuran-1-yl)methanimine;phenylmethanamine;toluene
PubChem CID145447641
Molecular FormulaC45H36N2O
Molecular Weight620.80 g/mol
Exact Mass620.28
IUPAC Name(8-chrysen-2-yldibenzofuran-1-yl)methanimine;phenylmethanamine;toluene
SMILESCc1ccccc1.NCc1ccccc1.[H]/N=C/c1cccc2oc3ccc(-c4ccc5c(ccc6c7ccccc7ccc56)c4)cc3c12
InChIInChI=1S/C31H19NO.C7H9N.C7H8/c32-18-23-5-3-7-30-31(23)28-17-21(11-15-29(28)33-30)20-9-12-25-22(16-20)10-14-26-24-6-2-1-4-19(24)8-13-27(25)26;8-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-18,32H;1-5H,6,8H2;2-6H,1H3/b32-18+;;
InChIKeyUNPFMBFEMXTQTP-ACENNGEBSA-N
XLogP11.85
TPSA63.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 511.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[8-(6-phenylphenanthren-2-yl)dibenzofuran-1-yl]methanimine
CID 145447318
[8-(4-phenylphenyl)dibenzofuran-1-yl]methanimine
CID 145447482
2-(7-methylphenanthren-2-yl)dibenzofuran
CID 118887116
6-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 139469551
1-methyl-3-phenylbenzene;2-[1-(4-methylphenyl)naphthalen-2-yl]phenanthrene;phenylmethanamine
CID 142592974
1-phenanthren-2-yl-9-(10-phenylanthracen-9-yl)dibenzofuran;7-phenanthren-9-yl-1-(10-phenylanthracen-9-yl)dibenzofuran;8-phenanthren-2-yl-1-(10-phenylanthracen-9-yl)dibenzofuran
CID 158243132
4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 140946516
2-chrysen-2-yl-4-naphtho[2,1-b][1]benzofuran-2-yl-6-phenyl-1,3,5-triazine
CID 168739839
8-fluoranthen-3-yl-1-phenanthren-2-yldibenzofuran
CID 129100711
2-(8-chrysen-2-yldibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine
CID 140946810
2-[6-(6-phenanthren-9-ylnaphthalen-2-yl)naphthalen-2-yl]dibenzofuran
CID 58569083
2-(8-phenanthren-2-yldibenzofuran-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 142353054

Frequently Asked Questions

What is the IUPAC name of (8-chrysen-2-yldibenzofuran-1-yl)methanimine;phenylmethanamine;toluene?
The IUPAC name of (8-chrysen-2-yldibenzofuran-1-yl)methanimine;phenylmethanamine;toluene (CID 145447641) is (8-chrysen-2-yldibenzofuran-1-yl)methanimine;phenylmethanamine;toluene.
What is the SMILES notation for (8-chrysen-2-yldibenzofuran-1-yl)methanimine;phenylmethanamine;toluene?
The canonical SMILES for (8-chrysen-2-yldibenzofuran-1-yl)methanimine;phenylmethanamine;toluene is Cc1ccccc1.NCc1ccccc1.[H]/N=C/c1cccc2oc3ccc(-c4ccc5c(ccc6c7ccccc7ccc56)c4)cc3c12.
What is the InChIKey of (8-chrysen-2-yldibenzofuran-1-yl)methanimine;phenylmethanamine;toluene?
The InChIKey is UNPFMBFEMXTQTP-ACENNGEBSA-N. The full InChI is InChI=1S/C31H19NO.C7H9N.C7H8/c32-18-23-5-3-7-30-31(23)28-17-21(11-15-29(28)33-30)20-9-12-25-22(16-20)10-14-26-24-6-2-1-4-19(24)8-13-27(25)26;8-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-18,32H;1-5H,6,8H2;2-6H,1H3/b32-18+;;.
What are the key properties of (8-chrysen-2-yldibenzofuran-1-yl)methanimine;phenylmethanamine;toluene?
(8-chrysen-2-yldibenzofuran-1-yl)methanimine;phenylmethanamine;toluene has a molecular weight of 620.80 g/mol, XLogP of 11.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chrysen-2-yldibenzofuran-1-yl)methanimine;phenylmethanamine;toluene is sourced from PubChem (CID 145447641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).