5-N,19-N-bis[3-(4-butylphenyl)phenyl]-5-N,19-N-bis(8-phenyldibenzofuran-2-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 146494369

About 5-N,19-N-bis[3-(4-butylphenyl)phenyl]-5-N,19-N-bis(8-phenyldibenzofuran-2-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,19-N-bis(8-phenyldibenzofuran-2-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 146494369) 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,19-N-bis(8-phenyldibenzofuran-2-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,19-N-bis(8-phenyldibenzofuran-2-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: 146494369
• 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,19-N-bis(8-phenyldibenzofuran-2-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)c3ccc4sc5cc6c7ccc(N(c8cccc(-c9ccc(CCCC)cc9)c8)c8ccc9oc%10ccc(-c%11ccccc%11)cc%10c9c8)cc7c7ccccc7c6cc5c4c3)c2)cc1
• InChI: InChI=1S/C92H68N2O2S/c1-3-5-17-59-29-33-63(34-30-59)65-23-15-25-69(49-65)93(72-40-46-89-83(54-72)81-51-67(37-44-87(81)95-89)61-19-9-7-10-20-61)71-39-43-77-78(53-71)75-27-13-14-28-76(75)79-57-86-85-56-74(42-48-91(85)97-92(86)58-80(77)79)94(70-26-16-24-66(50-70)64-35-31-60(32-36-64)18-6-4-2)73-41-47-90-84(55-73)82-52-68(38-45-88(82)96-90)62-21-11-8-12-22-62/h7-16,19-58H,3-6,17-18H2,1-2H3
• InChIKey: ZUJMYQSLJDWYEL-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,19-N-bis(8-phenyldibenzofuran-2-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,19-N-bis(8-phenyldibenzofuran-2-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 146494369) is 5-N,19-N-bis[3-(4-butylphenyl)phenyl]-5-N,19-N-bis(8-phenyldibenzofuran-2-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,19-N-bis(8-phenyldibenzofuran-2-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,19-N-bis(8-phenyldibenzofuran-2-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)c3ccc4sc5cc6c7ccc(N(c8cccc(-c9ccc(CCCC)cc9)c8)c8ccc9oc%10ccc(-c%11ccccc%11)cc%10c9c8)cc7c7ccccc7c6cc5c4c3)c2)cc1.

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

What are the key properties of 5-N,19-N-bis[3-(4-butylphenyl)phenyl]-5-N,19-N-bis(8-phenyldibenzofuran-2-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,19-N-bis(8-phenyldibenzofuran-2-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,19-N-bis(8-phenyldibenzofuran-2-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 146494369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).