N-[3-[9-(6,7-dihydrodibenzofuran-2-yl)carbazol-4-yl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline

C62H42N2O — CID 163703203

About N-[3-[9-(6,7-dihydrodibenzofuran-2-yl)carbazol-4-yl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline

N-[3-[9-(6,7-dihydrodibenzofuran-2-yl)carbazol-4-yl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline (PubChem CID 163703203) has the molecular formula C62H42N2O and a molecular weight of 831.03 g/mol. Its IUPAC name is N-[3-[9-(6,7-dihydrodibenzofuran-2-yl)carbazol-4-yl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline.

Molecular Properties

• Compound Name: N-[3-[9-(6,7-dihydrodibenzofuran-2-yl)carbazol-4-yl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline
• PubChem CID: 163703203
• Molecular Formula: C62H42N2O
• Molecular Weight: 831.03 g/mol
• Exact Mass: 830.33
• IUPAC Name: N-[3-[9-(6,7-dihydrodibenzofuran-2-yl)carbazol-4-yl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline
• SMILES: C1=Cc2c(oc3ccc(-n4c5ccccc5c5c(-c6cccc(N(c7ccc(-c8ccc9c(ccc%10ccccc%109)c8)cc7)c7ccccc7-c7ccccc7)c6)cccc54)cc23)CC1
• InChI: InChI=1S/C62H42N2O/c1-2-14-42(15-3-1)52-20-6-9-24-57(52)63(47-33-30-41(31-34-47)44-32-36-51-46(38-44)29-28-43-16-4-5-19-50(43)51)48-18-12-17-45(39-48)53-23-13-26-59-62(53)55-22-7-10-25-58(55)64(59)49-35-37-61-56(40-49)54-21-8-11-27-60(54)65-61/h1-10,12-26,28-40H,11,27H2
• InChIKey: KCUXIFLIDFBBBB-UHFFFAOYSA-N
• XLogP: 17.27
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.03
LogP ≤ 5	17.27
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 N-[3-[9-(6,7-dihydrodibenzofuran-2-yl)carbazol-4-yl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline?

The IUPAC name of N-[3-[9-(6,7-dihydrodibenzofuran-2-yl)carbazol-4-yl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline (CID 163703203) is N-[3-[9-(6,7-dihydrodibenzofuran-2-yl)carbazol-4-yl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline.

What is the SMILES notation for N-[3-[9-(6,7-dihydrodibenzofuran-2-yl)carbazol-4-yl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline?

The canonical SMILES for N-[3-[9-(6,7-dihydrodibenzofuran-2-yl)carbazol-4-yl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline is C1=Cc2c(oc3ccc(-n4c5ccccc5c5c(-c6cccc(N(c7ccc(-c8ccc9c(ccc%10ccccc%109)c8)cc7)c7ccccc7-c7ccccc7)c6)cccc54)cc23)CC1.

What is the InChIKey of N-[3-[9-(6,7-dihydrodibenzofuran-2-yl)carbazol-4-yl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline?

The InChIKey is KCUXIFLIDFBBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N2O/c1-2-14-42(15-3-1)52-20-6-9-24-57(52)63(47-33-30-41(31-34-47)44-32-36-51-46(38-44)29-28-43-16-4-5-19-50(43)51)48-18-12-17-45(39-48)53-23-13-26-59-62(53)55-22-7-10-25-58(55)64(59)49-35-37-61-56(40-49)54-21-8-11-27-60(54)65-61/h1-10,12-26,28-40H,11,27H2.

What are the key properties of N-[3-[9-(6,7-dihydrodibenzofuran-2-yl)carbazol-4-yl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline?

N-[3-[9-(6,7-dihydrodibenzofuran-2-yl)carbazol-4-yl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline has a molecular weight of 831.03 g/mol, XLogP of 17.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[9-(6,7-dihydrodibenzofuran-2-yl)carbazol-4-yl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline is sourced from PubChem (CID 163703203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).