N-[4-[11-(1,2-dihydropyridin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine

C54H40N2O — CID 156548856

About N-[4-[11-(1,2-dihydropyridin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine

N-[4-[11-(1,2-dihydropyridin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine (PubChem CID 156548856) has the molecular formula C54H40N2O and a molecular weight of 732.93 g/mol. Its IUPAC name is N-[4-[11-(1,2-dihydropyridin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine.

Molecular Properties

• Compound Name: N-[4-[11-(1,2-dihydropyridin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
• PubChem CID: 156548856
• Molecular Formula: C54H40N2O
• Molecular Weight: 732.93 g/mol
• Exact Mass: 732.31
• IUPAC Name: N-[4-[11-(1,2-dihydropyridin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc5oc6cccc(C7=CCNC=C7)c6c5c5ccccc45)cc3)cc21
• InChI: InChI=1S/C54H40N2O/c1-54(2)48-17-9-8-14-44(48)45-28-27-41(33-49(45)54)56(39-23-19-36(20-24-39)35-11-4-3-5-12-35)40-25-21-37(22-26-40)47-34-51-53(46-15-7-6-13-43(46)47)52-42(16-10-18-50(52)57-51)38-29-31-55-32-30-38/h3-31,33-34,55H,32H2,1-2H3
• InChIKey: WUHOWQGYKACYSV-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 28.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.93
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[11-(1,2-dihydropyridin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?

The IUPAC name of N-[4-[11-(1,2-dihydropyridin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine (CID 156548856) is N-[4-[11-(1,2-dihydropyridin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine.

What is the SMILES notation for N-[4-[11-(1,2-dihydropyridin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?

The canonical SMILES for N-[4-[11-(1,2-dihydropyridin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc5oc6cccc(C7=CCNC=C7)c6c5c5ccccc45)cc3)cc21.

What is the InChIKey of N-[4-[11-(1,2-dihydropyridin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?

The InChIKey is WUHOWQGYKACYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2O/c1-54(2)48-17-9-8-14-44(48)45-28-27-41(33-49(45)54)56(39-23-19-36(20-24-39)35-11-4-3-5-12-35)40-25-21-37(22-26-40)47-34-51-53(46-15-7-6-13-43(46)47)52-42(16-10-18-50(52)57-51)38-29-31-55-32-30-38/h3-31,33-34,55H,32H2,1-2H3.

What are the key properties of N-[4-[11-(1,2-dihydropyridin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?

N-[4-[11-(1,2-dihydropyridin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine has a molecular weight of 732.93 g/mol, XLogP of 14.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[11-(1,2-dihydropyridin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine is sourced from PubChem (CID 156548856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).