4-N,17-N-di(dibenzofuran-4-yl)-8,23-dimethyl-17-N-phenyl-4-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine

C68H44N2O3 — CID 121476765

About 4-N,17-N-di(dibenzofuran-4-yl)-8,23-dimethyl-17-N-phenyl-4-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine

4-N,17-N-di(dibenzofuran-4-yl)-8,23-dimethyl-17-N-phenyl-4-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine (PubChem CID 121476765) has the molecular formula C68H44N2O3 and a molecular weight of 937.11 g/mol. Its IUPAC name is 4-N,17-N-di(dibenzofuran-4-yl)-8,23-dimethyl-17-N-phenyl-4-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine.

Molecular Properties

• Compound Name: 4-N,17-N-di(dibenzofuran-4-yl)-8,23-dimethyl-17-N-phenyl-4-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
• PubChem CID: 121476765
• Molecular Formula: C68H44N2O3
• Molecular Weight: 937.11 g/mol
• Exact Mass: 936.34
• IUPAC Name: 4-N,17-N-di(dibenzofuran-4-yl)-8,23-dimethyl-17-N-phenyl-4-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
• SMILES: Cc1ccc2c(N(c3ccccc3-c3ccccc3)c3cccc4c3oc3ccccc34)cc3c4cc(C)cc5c4c(cc3c2c1)-c1ccc(N(c2ccccc2)c2cccc3c2oc2ccccc23)cc1O5
• InChI: InChI=1S/C68H44N2O3/c1-41-31-33-47-53(35-41)54-39-57-50-34-32-45(69(44-19-7-4-8-20-44)59-27-15-24-51-48-22-10-13-29-62(48)72-67(51)59)38-64(50)71-65-37-42(2)36-56(66(57)65)55(54)40-61(47)70(58-26-12-9-21-46(58)43-17-5-3-6-18-43)60-28-16-25-52-49-23-11-14-30-63(49)73-68(52)60/h3-40H,1-2H3
• InChIKey: NXMGTDZZMPHORX-UHFFFAOYSA-N
• XLogP: 19.94
• TPSA: 41.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.11
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N,17-N-di(dibenzofuran-4-yl)-8,23-dimethyl-17-N-phenyl-4-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?

The IUPAC name of 4-N,17-N-di(dibenzofuran-4-yl)-8,23-dimethyl-17-N-phenyl-4-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine (CID 121476765) is 4-N,17-N-di(dibenzofuran-4-yl)-8,23-dimethyl-17-N-phenyl-4-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine.

What is the SMILES notation for 4-N,17-N-di(dibenzofuran-4-yl)-8,23-dimethyl-17-N-phenyl-4-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?

The canonical SMILES for 4-N,17-N-di(dibenzofuran-4-yl)-8,23-dimethyl-17-N-phenyl-4-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine is Cc1ccc2c(N(c3ccccc3-c3ccccc3)c3cccc4c3oc3ccccc34)cc3c4cc(C)cc5c4c(cc3c2c1)-c1ccc(N(c2ccccc2)c2cccc3c2oc2ccccc23)cc1O5.

What is the InChIKey of 4-N,17-N-di(dibenzofuran-4-yl)-8,23-dimethyl-17-N-phenyl-4-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?

The InChIKey is NXMGTDZZMPHORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H44N2O3/c1-41-31-33-47-53(35-41)54-39-57-50-34-32-45(69(44-19-7-4-8-20-44)59-27-15-24-51-48-22-10-13-29-62(48)72-67(51)59)38-64(50)71-65-37-42(2)36-56(66(57)65)55(54)40-61(47)70(58-26-12-9-21-46(58)43-17-5-3-6-18-43)60-28-16-25-52-49-23-11-14-30-63(49)73-68(52)60/h3-40H,1-2H3.

What are the key properties of 4-N,17-N-di(dibenzofuran-4-yl)-8,23-dimethyl-17-N-phenyl-4-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?

4-N,17-N-di(dibenzofuran-4-yl)-8,23-dimethyl-17-N-phenyl-4-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine has a molecular weight of 937.11 g/mol, XLogP of 19.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,17-N-di(dibenzofuran-4-yl)-8,23-dimethyl-17-N-phenyl-4-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine is sourced from PubChem (CID 121476765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).