4-phenanthren-9-yl-6,8-diphenyldibenzofuran-1-carboximidamide

C39H26N2O — CID 153340661

IUPAC4-phenanthren-9-yl-6,8-diphenyldibenzofuran-1-carboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2cc3ccccc3c3ccccc23)c2oc3c(-c4ccccc4)cc(-c4ccccc4)cc3c12
InChIInChI=1S/C39H26N2O/c40-39(41)32-20-19-31(34-21-26-15-7-8-16-28(26)29-17-9-10-18-30(29)34)38-36(32)35-23-27(24-11-3-1-4-12-24)22-33(37(35)42-38)25-13-5-2-6-14-25/h1-23H,(H3,40,41)
InChIKeyVULBFWRAVMQIKY-UHFFFAOYSA-N
MW538.65 g/mol
LogP10.18
Rot. Bonds4

About 4-phenanthren-9-yl-6,8-diphenyldibenzofuran-1-carboximidamide

4-phenanthren-9-yl-6,8-diphenyldibenzofuran-1-carboximidamide (PubChem CID 153340661) has the molecular formula C39H26N2O and a molecular weight of 538.65 g/mol. Its IUPAC name is 4-phenanthren-9-yl-6,8-diphenyldibenzofuran-1-carboximidamide.

Molecular Properties

Compound Name4-phenanthren-9-yl-6,8-diphenyldibenzofuran-1-carboximidamide
PubChem CID153340661
Molecular FormulaC39H26N2O
Molecular Weight538.65 g/mol
Exact Mass538.20
IUPAC Name4-phenanthren-9-yl-6,8-diphenyldibenzofuran-1-carboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2cc3ccccc3c3ccccc23)c2oc3c(-c4ccccc4)cc(-c4ccccc4)cc3c12
InChIInChI=1S/C39H26N2O/c40-39(41)32-20-19-31(34-21-26-15-7-8-16-28(26)29-17-9-10-18-30(29)34)38-36(32)35-23-27(24-11-3-1-4-12-24)22-33(37(35)42-38)25-13-5-2-6-14-25/h1-23H,(H3,40,41)
InChIKeyVULBFWRAVMQIKY-UHFFFAOYSA-N
XLogP10.18
TPSA63.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-dibenzofuran-4-yl-6,8-diphenyldibenzofuran-1-carboximidamide
CID 153340631
2-phenanthren-2-yl-4-phenyl-6-(4,6,8-triphenyldibenzofuran-1-yl)-1,3,5-triazine;2-phenanthren-3-yl-4-phenyl-6-(4,6,8-triphenyldibenzofuran-1-yl)-1,3,5-triazine;2-phenanthren-9-yl-4-phenyl-6-(4,6,8-triphenyldibenzofuran-1-yl)-1,3,5-triazine
CID 160632178
(4,6,8-triphenyldibenzofuran-1-yl)methanimine
CID 153340539
2,4,6,8-tetraphenyldibenzofuran-1-ol
CID 101377817
N-(4-phenanthren-9-ylphenyl)-6-phenyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-8-amine
CID 130289864
N-benzhydryl-N'-methyl-6,8-diphenyl-4-triphenylen-2-yldibenzofuran-1-carboximidamide
CID 153340673
6-phenyl-N,N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)naphtho[2,1-b][1]benzofuran-8-amine
CID 130290539
2-(6,8-diphenyl-4-triphenylen-2-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-naphthalen-2-yl-6,8-diphenyldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-phenanthren-3-yl-6,8-diphenyldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 162235382
2-[4-(3-isocyanophenyl)-6,8-diphenyldibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 155621889
N,N-bis(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine
CID 142614505
12-phenylpentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
CID 21087845
2-[1-[3-(3-isocyanophenyl)phenyl]-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 156622244

Frequently Asked Questions

What is the IUPAC name of 4-phenanthren-9-yl-6,8-diphenyldibenzofuran-1-carboximidamide?
The IUPAC name of 4-phenanthren-9-yl-6,8-diphenyldibenzofuran-1-carboximidamide (CID 153340661) is 4-phenanthren-9-yl-6,8-diphenyldibenzofuran-1-carboximidamide.
What is the SMILES notation for 4-phenanthren-9-yl-6,8-diphenyldibenzofuran-1-carboximidamide?
The canonical SMILES for 4-phenanthren-9-yl-6,8-diphenyldibenzofuran-1-carboximidamide is [H]/N=C(\N)c1ccc(-c2cc3ccccc3c3ccccc23)c2oc3c(-c4ccccc4)cc(-c4ccccc4)cc3c12.
What is the InChIKey of 4-phenanthren-9-yl-6,8-diphenyldibenzofuran-1-carboximidamide?
The InChIKey is VULBFWRAVMQIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N2O/c40-39(41)32-20-19-31(34-21-26-15-7-8-16-28(26)29-17-9-10-18-30(29)34)38-36(32)35-23-27(24-11-3-1-4-12-24)22-33(37(35)42-38)25-13-5-2-6-14-25/h1-23H,(H3,40,41).
What are the key properties of 4-phenanthren-9-yl-6,8-diphenyldibenzofuran-1-carboximidamide?
4-phenanthren-9-yl-6,8-diphenyldibenzofuran-1-carboximidamide has a molecular weight of 538.65 g/mol, XLogP of 10.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenanthren-9-yl-6,8-diphenyldibenzofuran-1-carboximidamide is sourced from PubChem (CID 153340661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).