5-N,19-N-bis[3-(4-tert-butylphenyl)phenyl]-5-N,19-N-bis(6-pyridin-2-yldibenzothiophen-2-yl)-23-oxahexacyclo[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

C90H66N4OS2 — CID 146494371

About 5-N,19-N-bis[3-(4-tert-butylphenyl)phenyl]-5-N,19-N-bis(6-pyridin-2-yldibenzothiophen-2-yl)-23-oxahexacyclo[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-tert-butylphenyl)phenyl]-5-N,19-N-bis(6-pyridin-2-yldibenzothiophen-2-yl)-23-oxahexacyclo[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 146494371) has the molecular formula C90H66N4OS2 and a molecular weight of 1283.68 g/mol. Its IUPAC name is 5-N,19-N-bis[3-(4-tert-butylphenyl)phenyl]-5-N,19-N-bis(6-pyridin-2-yldibenzothiophen-2-yl)-23-oxahexacyclo[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-tert-butylphenyl)phenyl]-5-N,19-N-bis(6-pyridin-2-yldibenzothiophen-2-yl)-23-oxahexacyclo[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: 146494371
• Molecular Formula: C90H66N4OS2
• Molecular Weight: 1283.68 g/mol
• Exact Mass: 1282.47
• IUPAC Name: 5-N,19-N-bis[3-(4-tert-butylphenyl)phenyl]-5-N,19-N-bis(6-pyridin-2-yldibenzothiophen-2-yl)-23-oxahexacyclo[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: CC(C)(C)c1ccc(-c2cccc(N(c3ccc4oc5cc6c7ccc(N(c8cccc(-c9ccc(C(C)(C)C)cc9)c8)c8ccc9sc%10c(-c%11ccccn%11)cccc%10c9c8)cc7c7ccccc7c6cc5c4c3)c3ccc4sc5c(-c6ccccn6)cccc5c4c3)c2)cc1
• InChI: InChI=1S/C90H66N4OS2/c1-89(2,3)59-33-29-55(30-34-59)57-17-13-19-61(47-57)93(65-39-43-85-79(51-65)70-23-15-25-72(87(70)96-85)81-27-9-11-45-91-81)63-37-41-69-74(49-63)67-21-7-8-22-68(67)75-53-78-77-50-64(38-42-83(77)95-84(78)54-76(69)75)94(62-20-14-18-58(48-62)56-31-35-60(36-32-56)90(4,5)6)66-40-44-86-80(52-66)71-24-16-26-73(88(71)97-86)82-28-10-12-46-92-82/h7-54H,1-6H3
• InChIKey: SWWBHFUVJBHCGN-UHFFFAOYSA-N
• XLogP: 26.77
• TPSA: 45.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1283.68
LogP ≤ 5	26.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-tert-butylphenyl)phenyl]-5-N,19-N-bis(6-pyridin-2-yldibenzothiophen-2-yl)-23-oxahexacyclo[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-tert-butylphenyl)phenyl]-5-N,19-N-bis(6-pyridin-2-yldibenzothiophen-2-yl)-23-oxahexacyclo[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 146494371) is 5-N,19-N-bis[3-(4-tert-butylphenyl)phenyl]-5-N,19-N-bis(6-pyridin-2-yldibenzothiophen-2-yl)-23-oxahexacyclo[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-tert-butylphenyl)phenyl]-5-N,19-N-bis(6-pyridin-2-yldibenzothiophen-2-yl)-23-oxahexacyclo[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-tert-butylphenyl)phenyl]-5-N,19-N-bis(6-pyridin-2-yldibenzothiophen-2-yl)-23-oxahexacyclo[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 CC(C)(C)c1ccc(-c2cccc(N(c3ccc4oc5cc6c7ccc(N(c8cccc(-c9ccc(C(C)(C)C)cc9)c8)c8ccc9sc%10c(-c%11ccccn%11)cccc%10c9c8)cc7c7ccccc7c6cc5c4c3)c3ccc4sc5c(-c6ccccn6)cccc5c4c3)c2)cc1.

What is the InChIKey of 5-N,19-N-bis[3-(4-tert-butylphenyl)phenyl]-5-N,19-N-bis(6-pyridin-2-yldibenzothiophen-2-yl)-23-oxahexacyclo[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 SWWBHFUVJBHCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H66N4OS2/c1-89(2,3)59-33-29-55(30-34-59)57-17-13-19-61(47-57)93(65-39-43-85-79(51-65)70-23-15-25-72(87(70)96-85)81-27-9-11-45-91-81)63-37-41-69-74(49-63)67-21-7-8-22-68(67)75-53-78-77-50-64(38-42-83(77)95-84(78)54-76(69)75)94(62-20-14-18-58(48-62)56-31-35-60(36-32-56)90(4,5)6)66-40-44-86-80(52-66)71-24-16-26-73(88(71)97-86)82-28-10-12-46-92-82/h7-54H,1-6H3.

What are the key properties of 5-N,19-N-bis[3-(4-tert-butylphenyl)phenyl]-5-N,19-N-bis(6-pyridin-2-yldibenzothiophen-2-yl)-23-oxahexacyclo[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-tert-butylphenyl)phenyl]-5-N,19-N-bis(6-pyridin-2-yldibenzothiophen-2-yl)-23-oxahexacyclo[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 1283.68 g/mol, XLogP of 26.77, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,19-N-bis[3-(4-tert-butylphenyl)phenyl]-5-N,19-N-bis(6-pyridin-2-yldibenzothiophen-2-yl)-23-oxahexacyclo[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 146494371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).