5-N,22-N-di(dibenzofuran-4-yl)-25-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N,22-N-bis(3-methylphenyl)-25-phenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine

C76H54N2O2 — CID 121432603

About 5-N,22-N-di(dibenzofuran-4-yl)-25-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N,22-N-bis(3-methylphenyl)-25-phenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine

5-N,22-N-di(dibenzofuran-4-yl)-25-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N,22-N-bis(3-methylphenyl)-25-phenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine (PubChem CID 121432603) has the molecular formula C76H54N2O2 and a molecular weight of 1027.28 g/mol. Its IUPAC name is 5-N,22-N-di(dibenzofuran-4-yl)-25-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N,22-N-bis(3-methylphenyl)-25-phenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine.

Molecular Properties

• Compound Name: 5-N,22-N-di(dibenzofuran-4-yl)-25-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N,22-N-bis(3-methylphenyl)-25-phenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine
• PubChem CID: 121432603
• Molecular Formula: C76H54N2O2
• Molecular Weight: 1027.28 g/mol
• Exact Mass: 1026.42
• IUPAC Name: 5-N,22-N-di(dibenzofuran-4-yl)-25-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N,22-N-bis(3-methylphenyl)-25-phenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine
• SMILES: C=C(/C=C\C=C/C)C1(c2ccccc2)c2cc(N(c3cccc(C)c3)c3cccc4c3oc3ccccc34)c3ccccc3c2-c2c1c1ccc(N(c3cccc(C)c3)c3cccc4c3oc3ccccc34)cc1c1ccccc21
• InChI: InChI=1S/C76H54N2O2/c1-5-6-8-25-50(4)76(51-26-9-7-10-27-51)65-47-68(78(53-29-20-24-49(3)45-53)67-39-22-37-63-58-33-16-18-41-70(58)80-75(63)67)56-31-12-14-35-60(56)71(65)72-59-34-13-11-30-55(59)64-46-54(42-43-61(64)73(72)76)77(52-28-19-23-48(2)44-52)66-38-21-36-62-57-32-15-17-40-69(57)79-74(62)66/h5-47H,4H2,1-3H3/b6-5-,25-8-
• InChIKey: VIWVBADEGILAFH-MDFVTAHTSA-N
• XLogP: 21.50
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.28
LogP ≤ 5	21.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N,22-N-di(dibenzofuran-4-yl)-25-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N,22-N-bis(3-methylphenyl)-25-phenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine?

The IUPAC name of 5-N,22-N-di(dibenzofuran-4-yl)-25-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N,22-N-bis(3-methylphenyl)-25-phenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine (CID 121432603) is 5-N,22-N-di(dibenzofuran-4-yl)-25-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N,22-N-bis(3-methylphenyl)-25-phenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine.

What is the SMILES notation for 5-N,22-N-di(dibenzofuran-4-yl)-25-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N,22-N-bis(3-methylphenyl)-25-phenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine?

The canonical SMILES for 5-N,22-N-di(dibenzofuran-4-yl)-25-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N,22-N-bis(3-methylphenyl)-25-phenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine is C=C(/C=C\C=C/C)C1(c2ccccc2)c2cc(N(c3cccc(C)c3)c3cccc4c3oc3ccccc34)c3ccccc3c2-c2c1c1ccc(N(c3cccc(C)c3)c3cccc4c3oc3ccccc34)cc1c1ccccc21.

What is the InChIKey of 5-N,22-N-di(dibenzofuran-4-yl)-25-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N,22-N-bis(3-methylphenyl)-25-phenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine?

The InChIKey is VIWVBADEGILAFH-MDFVTAHTSA-N. The full InChI is InChI=1S/C76H54N2O2/c1-5-6-8-25-50(4)76(51-26-9-7-10-27-51)65-47-68(78(53-29-20-24-49(3)45-53)67-39-22-37-63-58-33-16-18-41-70(58)80-75(63)67)56-31-12-14-35-60(56)71(65)72-59-34-13-11-30-55(59)64-46-54(42-43-61(64)73(72)76)77(52-28-19-23-48(2)44-52)66-38-21-36-62-57-32-15-17-40-69(57)79-74(62)66/h5-47H,4H2,1-3H3/b6-5-,25-8-.

What are the key properties of 5-N,22-N-di(dibenzofuran-4-yl)-25-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N,22-N-bis(3-methylphenyl)-25-phenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine?

5-N,22-N-di(dibenzofuran-4-yl)-25-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N,22-N-bis(3-methylphenyl)-25-phenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine has a molecular weight of 1027.28 g/mol, XLogP of 21.50, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,22-N-di(dibenzofuran-4-yl)-25-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N,22-N-bis(3-methylphenyl)-25-phenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine is sourced from PubChem (CID 121432603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).