19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-1,13,19-triazahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene

C70H65N3O2S — CID 171049876

About 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-1,13,19-triazahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene

19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-1,13,19-triazahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene (PubChem CID 171049876) has the molecular formula C70H65N3O2S and a molecular weight of 1012.38 g/mol. Its IUPAC name is 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-1,13,19-triazahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene.

Molecular Properties

• Compound Name: 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-1,13,19-triazahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene
• PubChem CID: 171049876
• Molecular Formula: C70H65N3O2S
• Molecular Weight: 1012.38 g/mol
• Exact Mass: 1011.48
• IUPAC Name: 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-1,13,19-triazahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc4c(cc1N3c1ccc(-c3ccc5c(c3)sc3ccccc35)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCCCO4
• InChI: InChI=1S/C70H65N3O2S/c1-43-34-61-67-62(35-43)72(54-37-48(44-16-22-50(23-17-44)68(2,3)4)36-49(38-54)45-18-24-51(25-19-45)69(5,6)7)58-39-46(47-20-30-56-55-14-11-12-15-65(55)76-66(56)40-47)21-31-57(58)73(67)60-42-64-63(74-32-13-33-75-64)41-59(60)71(61)53-28-26-52(27-29-53)70(8,9)10/h11-12,14-31,34-42H,13,32-33H2,1-10H3
• InChIKey: XQZWFPXNMNRVMD-UHFFFAOYSA-N
• XLogP: 20.45
• TPSA: 28.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.38
LogP ≤ 5	20.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-1,13,19-triazahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene?

The IUPAC name of 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-1,13,19-triazahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene (CID 171049876) is 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-1,13,19-triazahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene.

What is the SMILES notation for 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-1,13,19-triazahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene?

The canonical SMILES for 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-1,13,19-triazahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc4c(cc1N3c1ccc(-c3ccc5c(c3)sc3ccccc35)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCCCO4.

What is the InChIKey of 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-1,13,19-triazahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene?

The InChIKey is XQZWFPXNMNRVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H65N3O2S/c1-43-34-61-67-62(35-43)72(54-37-48(44-16-22-50(23-17-44)68(2,3)4)36-49(38-54)45-18-24-51(25-19-45)69(5,6)7)58-39-46(47-20-30-56-55-14-11-12-15-65(55)76-66(56)40-47)21-31-57(58)73(67)60-42-64-63(74-32-13-33-75-64)41-59(60)71(61)53-28-26-52(27-29-53)70(8,9)10/h11-12,14-31,34-42H,13,32-33H2,1-10H3.

What are the key properties of 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-1,13,19-triazahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene?

19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-1,13,19-triazahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene has a molecular weight of 1012.38 g/mol, XLogP of 20.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-1,13,19-triazahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene is sourced from PubChem (CID 171049876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).