5-N,19-N-bis[3-(4-butylphenyl)phenyl]-5-N-(8-phenyldibenzofuran-2-yl)-19-N-(8-phenyldibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine

C92H68N2O2S — CID 146494505

About 5-N,19-N-bis[3-(4-butylphenyl)phenyl]-5-N-(8-phenyldibenzofuran-2-yl)-19-N-(8-phenyldibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine

5-N,19-N-bis[3-(4-butylphenyl)phenyl]-5-N-(8-phenyldibenzofuran-2-yl)-19-N-(8-phenyldibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine (PubChem CID 146494505) has the molecular formula C92H68N2O2S and a molecular weight of 1265.63 g/mol. Its IUPAC name is 5-N,19-N-bis[3-(4-butylphenyl)phenyl]-5-N-(8-phenyldibenzofuran-2-yl)-19-N-(8-phenyldibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine.

Molecular Properties

• Compound Name: 5-N,19-N-bis[3-(4-butylphenyl)phenyl]-5-N-(8-phenyldibenzofuran-2-yl)-19-N-(8-phenyldibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine
• PubChem CID: 146494505
• Molecular Formula: C92H68N2O2S
• Molecular Weight: 1265.63 g/mol
• Exact Mass: 1264.50
• IUPAC Name: 5-N,19-N-bis[3-(4-butylphenyl)phenyl]-5-N-(8-phenyldibenzofuran-2-yl)-19-N-(8-phenyldibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine
• SMILES: CCCCc1ccc(-c2cccc(N(c3ccc4oc5ccc(-c6ccccc6)cc5c4c3)c3ccc4c(c3)c3ccccc3c3cc5c(cc43)sc3ccc(N(c4cccc(-c6ccc(CCCC)cc6)c4)c4cccc6c4oc4ccc(-c7ccccc7)cc46)cc35)c2)cc1
• InChI: InChI=1S/C92H68N2O2S/c1-3-5-18-59-32-36-63(37-33-59)65-24-15-26-69(50-65)93(72-43-48-88-83(55-72)82-53-68(40-46-87(82)95-88)62-22-11-8-12-23-62)71-42-45-76-78(54-71)74-28-13-14-29-75(74)79-57-85-84-56-73(44-49-90(84)97-91(85)58-80(76)79)94(70-27-16-25-66(51-70)64-38-34-60(35-39-64)19-6-4-2)86-31-17-30-77-81-52-67(61-20-9-7-10-21-61)41-47-89(81)96-92(77)86/h7-17,20-58H,3-6,18-19H2,1-2H3
• InChIKey: GSEHBEJMFZQPDD-UHFFFAOYSA-N
• XLogP: 27.61
• TPSA: 32.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1265.63
LogP ≤ 5	27.61
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 5-N,19-N-bis[3-(4-butylphenyl)phenyl]-5-N-(8-phenyldibenzofuran-2-yl)-19-N-(8-phenyldibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine?

The IUPAC name of 5-N,19-N-bis[3-(4-butylphenyl)phenyl]-5-N-(8-phenyldibenzofuran-2-yl)-19-N-(8-phenyldibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine (CID 146494505) is 5-N,19-N-bis[3-(4-butylphenyl)phenyl]-5-N-(8-phenyldibenzofuran-2-yl)-19-N-(8-phenyldibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine.

What is the SMILES notation for 5-N,19-N-bis[3-(4-butylphenyl)phenyl]-5-N-(8-phenyldibenzofuran-2-yl)-19-N-(8-phenyldibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine?

The canonical SMILES for 5-N,19-N-bis[3-(4-butylphenyl)phenyl]-5-N-(8-phenyldibenzofuran-2-yl)-19-N-(8-phenyldibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine is CCCCc1ccc(-c2cccc(N(c3ccc4oc5ccc(-c6ccccc6)cc5c4c3)c3ccc4c(c3)c3ccccc3c3cc5c(cc43)sc3ccc(N(c4cccc(-c6ccc(CCCC)cc6)c4)c4cccc6c4oc4ccc(-c7ccccc7)cc46)cc35)c2)cc1.

What is the InChIKey of 5-N,19-N-bis[3-(4-butylphenyl)phenyl]-5-N-(8-phenyldibenzofuran-2-yl)-19-N-(8-phenyldibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine?

The InChIKey is GSEHBEJMFZQPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H68N2O2S/c1-3-5-18-59-32-36-63(37-33-59)65-24-15-26-69(50-65)93(72-43-48-88-83(55-72)82-53-68(40-46-87(82)95-88)62-22-11-8-12-23-62)71-42-45-76-78(54-71)74-28-13-14-29-75(74)79-57-85-84-56-73(44-49-90(84)97-91(85)58-80(76)79)94(70-27-16-25-66(51-70)64-38-34-60(35-39-64)19-6-4-2)86-31-17-30-77-81-52-67(61-20-9-7-10-21-61)41-47-89(81)96-92(77)86/h7-17,20-58H,3-6,18-19H2,1-2H3.

What are the key properties of 5-N,19-N-bis[3-(4-butylphenyl)phenyl]-5-N-(8-phenyldibenzofuran-2-yl)-19-N-(8-phenyldibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine?

5-N,19-N-bis[3-(4-butylphenyl)phenyl]-5-N-(8-phenyldibenzofuran-2-yl)-19-N-(8-phenyldibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine has a molecular weight of 1265.63 g/mol, XLogP of 27.61, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,19-N-bis[3-(4-butylphenyl)phenyl]-5-N-(8-phenyldibenzofuran-2-yl)-19-N-(8-phenyldibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine is sourced from PubChem (CID 146494505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).