10-N-dibenzofuran-2-yl-10-N-[4-[2-(6-methyl-5,6-dihydronaphthalen-1-yl)phenyl]phenyl]-3-N,3-N-diphenylphenanthrene-3,10-diamine

C61H44N2O — CID 170284189

About 10-N-dibenzofuran-2-yl-10-N-[4-[2-(6-methyl-5,6-dihydronaphthalen-1-yl)phenyl]phenyl]-3-N,3-N-diphenylphenanthrene-3,10-diamine

10-N-dibenzofuran-2-yl-10-N-[4-[2-(6-methyl-5,6-dihydronaphthalen-1-yl)phenyl]phenyl]-3-N,3-N-diphenylphenanthrene-3,10-diamine (PubChem CID 170284189) has the molecular formula C61H44N2O and a molecular weight of 821.04 g/mol. Its IUPAC name is 10-N-dibenzofuran-2-yl-10-N-[4-[2-(6-methyl-5,6-dihydronaphthalen-1-yl)phenyl]phenyl]-3-N,3-N-diphenylphenanthrene-3,10-diamine.

Molecular Properties

• Compound Name: 10-N-dibenzofuran-2-yl-10-N-[4-[2-(6-methyl-5,6-dihydronaphthalen-1-yl)phenyl]phenyl]-3-N,3-N-diphenylphenanthrene-3,10-diamine
• PubChem CID: 170284189
• Molecular Formula: C61H44N2O
• Molecular Weight: 821.04 g/mol
• Exact Mass: 820.35
• IUPAC Name: 10-N-dibenzofuran-2-yl-10-N-[4-[2-(6-methyl-5,6-dihydronaphthalen-1-yl)phenyl]phenyl]-3-N,3-N-diphenylphenanthrene-3,10-diamine
• SMILES: CC1C=Cc2c(cccc2-c2ccccc2-c2ccc(N(c3ccc4oc5ccccc5c4c3)c3cc4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc34)cc2)C1
• InChI: InChI=1S/C61H44N2O/c1-41-27-34-52-43(37-41)16-14-25-54(52)53-23-11-10-21-50(53)42-28-30-47(31-29-42)63(49-33-36-61-58(40-49)56-24-12-13-26-60(56)64-61)59-38-44-15-8-9-22-51(44)57-39-48(32-35-55(57)59)62(45-17-4-2-5-18-45)46-19-6-3-7-20-46/h2-36,38-41H,37H2,1H3
• InChIKey: DGQRRJNQGKNKBY-UHFFFAOYSA-N
• XLogP: 17.37
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.04
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-N-dibenzofuran-2-yl-10-N-[4-[2-(6-methyl-5,6-dihydronaphthalen-1-yl)phenyl]phenyl]-3-N,3-N-diphenylphenanthrene-3,10-diamine?

The IUPAC name of 10-N-dibenzofuran-2-yl-10-N-[4-[2-(6-methyl-5,6-dihydronaphthalen-1-yl)phenyl]phenyl]-3-N,3-N-diphenylphenanthrene-3,10-diamine (CID 170284189) is 10-N-dibenzofuran-2-yl-10-N-[4-[2-(6-methyl-5,6-dihydronaphthalen-1-yl)phenyl]phenyl]-3-N,3-N-diphenylphenanthrene-3,10-diamine.

What is the SMILES notation for 10-N-dibenzofuran-2-yl-10-N-[4-[2-(6-methyl-5,6-dihydronaphthalen-1-yl)phenyl]phenyl]-3-N,3-N-diphenylphenanthrene-3,10-diamine?

The canonical SMILES for 10-N-dibenzofuran-2-yl-10-N-[4-[2-(6-methyl-5,6-dihydronaphthalen-1-yl)phenyl]phenyl]-3-N,3-N-diphenylphenanthrene-3,10-diamine is CC1C=Cc2c(cccc2-c2ccccc2-c2ccc(N(c3ccc4oc5ccccc5c4c3)c3cc4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc34)cc2)C1.

What is the InChIKey of 10-N-dibenzofuran-2-yl-10-N-[4-[2-(6-methyl-5,6-dihydronaphthalen-1-yl)phenyl]phenyl]-3-N,3-N-diphenylphenanthrene-3,10-diamine?

The InChIKey is DGQRRJNQGKNKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44N2O/c1-41-27-34-52-43(37-41)16-14-25-54(52)53-23-11-10-21-50(53)42-28-30-47(31-29-42)63(49-33-36-61-58(40-49)56-24-12-13-26-60(56)64-61)59-38-44-15-8-9-22-51(44)57-39-48(32-35-55(57)59)62(45-17-4-2-5-18-45)46-19-6-3-7-20-46/h2-36,38-41H,37H2,1H3.

What are the key properties of 10-N-dibenzofuran-2-yl-10-N-[4-[2-(6-methyl-5,6-dihydronaphthalen-1-yl)phenyl]phenyl]-3-N,3-N-diphenylphenanthrene-3,10-diamine?

10-N-dibenzofuran-2-yl-10-N-[4-[2-(6-methyl-5,6-dihydronaphthalen-1-yl)phenyl]phenyl]-3-N,3-N-diphenylphenanthrene-3,10-diamine has a molecular weight of 821.04 g/mol, XLogP of 17.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-N-dibenzofuran-2-yl-10-N-[4-[2-(6-methyl-5,6-dihydronaphthalen-1-yl)phenyl]phenyl]-3-N,3-N-diphenylphenanthrene-3,10-diamine is sourced from PubChem (CID 170284189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).