5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine

C72H56N2O3 — CID 90262797

About 5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine

5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine (PubChem CID 90262797) has the molecular formula C72H56N2O3 and a molecular weight of 997.25 g/mol. Its IUPAC name is 5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine.

Molecular Properties

• Compound Name: 5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine
• PubChem CID: 90262797
• Molecular Formula: C72H56N2O3
• Molecular Weight: 997.25 g/mol
• Exact Mass: 996.43
• IUPAC Name: 5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine
• SMILES: CC(C)(C)c1cccc2c1oc1c(N(c3cccc(-c4ccccc4)c3)c3ccc4oc5cc(N(c6cccc(-c7ccccc7)c6)c6cccc7c6oc6c(C(C)(C)C)cccc67)c6ccccc6c5c4c3)cccc12
• InChI: InChI=1S/C72H56N2O3/c1-71(2,3)59-35-17-31-54-56-33-19-37-61(69(56)76-67(54)59)73(49-27-15-25-47(41-49)45-21-9-7-10-22-45)51-39-40-64-58(43-51)66-53-30-14-13-29-52(53)63(44-65(66)75-64)74(50-28-16-26-48(42-50)46-23-11-8-12-24-46)62-38-20-34-57-55-32-18-36-60(72(4,5)6)68(55)77-70(57)62/h7-44H,1-6H3
• InChIKey: WPVHUTZZUCDZSW-UHFFFAOYSA-N
• XLogP: 21.41
• TPSA: 45.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.25
LogP ≤ 5	21.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine?

The IUPAC name of 5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine (CID 90262797) is 5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine.

What is the SMILES notation for 5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine?

The canonical SMILES for 5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine is CC(C)(C)c1cccc2c1oc1c(N(c3cccc(-c4ccccc4)c3)c3ccc4oc5cc(N(c6cccc(-c7ccccc7)c6)c6cccc7c6oc6c(C(C)(C)C)cccc67)c6ccccc6c5c4c3)cccc12.

What is the InChIKey of 5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine?

The InChIKey is WPVHUTZZUCDZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H56N2O3/c1-71(2,3)59-35-17-31-54-56-33-19-37-61(69(56)76-67(54)59)73(49-27-15-25-47(41-49)45-21-9-7-10-22-45)51-39-40-64-58(43-51)66-53-30-14-13-29-52(53)63(44-65(66)75-64)74(50-28-16-26-48(42-50)46-23-11-8-12-24-46)62-38-20-34-57-55-32-18-36-60(72(4,5)6)68(55)77-70(57)62/h7-44H,1-6H3.

What are the key properties of 5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine?

5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine has a molecular weight of 997.25 g/mol, XLogP of 21.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine is sourced from PubChem (CID 90262797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).