5-N,21-N-bis[2-(4-tert-butylphenyl)phenyl]-5-N,21-N-bis(6-pyridin-2-yldibenzothiophen-4-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-5,21-diamine

C90H66N4OS2 — CID 146494452

About 5-N,21-N-bis[2-(4-tert-butylphenyl)phenyl]-5-N,21-N-bis(6-pyridin-2-yldibenzothiophen-4-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-5,21-diamine

5-N,21-N-bis[2-(4-tert-butylphenyl)phenyl]-5-N,21-N-bis(6-pyridin-2-yldibenzothiophen-4-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-5,21-diamine (PubChem CID 146494452) has the molecular formula C90H66N4OS2 and a molecular weight of 1283.68 g/mol. Its IUPAC name is 5-N,21-N-bis[2-(4-tert-butylphenyl)phenyl]-5-N,21-N-bis(6-pyridin-2-yldibenzothiophen-4-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-5,21-diamine.

Molecular Properties

• Compound Name: 5-N,21-N-bis[2-(4-tert-butylphenyl)phenyl]-5-N,21-N-bis(6-pyridin-2-yldibenzothiophen-4-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-5,21-diamine
• PubChem CID: 146494452
• Molecular Formula: C90H66N4OS2
• Molecular Weight: 1283.68 g/mol
• Exact Mass: 1282.47
• IUPAC Name: 5-N,21-N-bis[2-(4-tert-butylphenyl)phenyl]-5-N,21-N-bis(6-pyridin-2-yldibenzothiophen-4-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-5,21-diamine
• SMILES: CC(C)(C)c1ccc(-c2ccccc2N(c2ccc3c(c2)c2ccccc2c2cc4c(cc32)oc2c(N(c3ccccc3-c3ccc(C(C)(C)C)cc3)c3cccc5c3sc3c(-c6ccccn6)cccc35)cccc24)c2cccc3c2sc2c(-c4ccccn4)cccc23)cc1
• InChI: InChI=1S/C90H66N4OS2/c1-89(2,3)57-44-40-55(41-45-57)60-22-9-11-35-78(60)93(81-38-20-29-68-66-27-17-31-70(85(66)96-87(68)81)76-33-13-15-50-91-76)59-48-49-64-72(52-59)62-24-7-8-25-63(62)73-53-75-65-26-19-37-80(84(65)95-83(75)54-74(64)73)94(79-36-12-10-23-61(79)56-42-46-58(47-43-56)90(4,5)6)82-39-21-30-69-67-28-18-32-71(86(67)97-88(69)82)77-34-14-16-51-92-77/h7-54H,1-6H3
• InChIKey: KGIZRBHGIWSISZ-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,21-N-bis[2-(4-tert-butylphenyl)phenyl]-5-N,21-N-bis(6-pyridin-2-yldibenzothiophen-4-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-5,21-diamine?

The IUPAC name of 5-N,21-N-bis[2-(4-tert-butylphenyl)phenyl]-5-N,21-N-bis(6-pyridin-2-yldibenzothiophen-4-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-5,21-diamine (CID 146494452) is 5-N,21-N-bis[2-(4-tert-butylphenyl)phenyl]-5-N,21-N-bis(6-pyridin-2-yldibenzothiophen-4-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-5,21-diamine.

What is the SMILES notation for 5-N,21-N-bis[2-(4-tert-butylphenyl)phenyl]-5-N,21-N-bis(6-pyridin-2-yldibenzothiophen-4-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-5,21-diamine?

The canonical SMILES for 5-N,21-N-bis[2-(4-tert-butylphenyl)phenyl]-5-N,21-N-bis(6-pyridin-2-yldibenzothiophen-4-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-5,21-diamine is CC(C)(C)c1ccc(-c2ccccc2N(c2ccc3c(c2)c2ccccc2c2cc4c(cc32)oc2c(N(c3ccccc3-c3ccc(C(C)(C)C)cc3)c3cccc5c3sc3c(-c6ccccn6)cccc35)cccc24)c2cccc3c2sc2c(-c4ccccn4)cccc23)cc1.

What is the InChIKey of 5-N,21-N-bis[2-(4-tert-butylphenyl)phenyl]-5-N,21-N-bis(6-pyridin-2-yldibenzothiophen-4-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-5,21-diamine?

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

What are the key properties of 5-N,21-N-bis[2-(4-tert-butylphenyl)phenyl]-5-N,21-N-bis(6-pyridin-2-yldibenzothiophen-4-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-5,21-diamine?

5-N,21-N-bis[2-(4-tert-butylphenyl)phenyl]-5-N,21-N-bis(6-pyridin-2-yldibenzothiophen-4-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-5,21-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,21-N-bis[2-(4-tert-butylphenyl)phenyl]-5-N,21-N-bis(6-pyridin-2-yldibenzothiophen-4-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-5,21-diamine is sourced from PubChem (CID 146494452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).