9,31-bis(4-tert-butyl-2,6-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene

C86H60N2S2 — CID 169289642

About 9,31-bis(4-tert-butyl-2,6-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene

9,31-bis(4-tert-butyl-2,6-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene (PubChem CID 169289642) has the molecular formula C86H60N2S2 and a molecular weight of 1185.57 g/mol. Its IUPAC name is 9,31-bis(4-tert-butyl-2,6-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene.

Molecular Properties

• Compound Name: 9,31-bis(4-tert-butyl-2,6-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene
• PubChem CID: 169289642
• Molecular Formula: C86H60N2S2
• Molecular Weight: 1185.57 g/mol
• Exact Mass: 1184.42
• IUPAC Name: 9,31-bis(4-tert-butyl-2,6-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c(-c2ccc3c(c2)c2c4sc5ccccc5c4cc4c5cc6c(cc5n3c42)c2cc3c4ccccc4sc3c3c4cc(-c5c(-c7ccccc7)cc(C(C)(C)C)cc5-c5ccccc5)ccc4n6c23)c(-c2ccccc2)c1
• InChI: InChI=1S/C86H60N2S2/c1-85(2,3)55-41-59(49-23-11-7-12-24-49)77(60(42-55)50-25-13-8-14-26-50)53-35-37-71-69(39-53)79-81-65(45-67-57-31-19-21-33-75(57)89-83(67)79)63-48-74-64(47-73(63)87(71)81)66-46-68-58-32-20-22-34-76(58)90-84(68)80-70-40-54(36-38-72(70)88(74)82(66)80)78-61(51-27-15-9-16-28-51)43-56(86(4,5)6)44-62(78)52-29-17-10-18-30-52/h7-48H,1-6H3
• InChIKey: CJFVLEKDZCBCJM-UHFFFAOYSA-N
• XLogP: 25.32
• TPSA: 8.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1185.57
LogP ≤ 5	25.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9,31-bis(4-tert-butyl-2,6-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene?

The IUPAC name of 9,31-bis(4-tert-butyl-2,6-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene (CID 169289642) is 9,31-bis(4-tert-butyl-2,6-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene.

What is the SMILES notation for 9,31-bis(4-tert-butyl-2,6-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene?

The canonical SMILES for 9,31-bis(4-tert-butyl-2,6-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene is CC(C)(C)c1cc(-c2ccccc2)c(-c2ccc3c(c2)c2c4sc5ccccc5c4cc4c5cc6c(cc5n3c42)c2cc3c4ccccc4sc3c3c4cc(-c5c(-c7ccccc7)cc(C(C)(C)C)cc5-c5ccccc5)ccc4n6c23)c(-c2ccccc2)c1.

What is the InChIKey of 9,31-bis(4-tert-butyl-2,6-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene?

The InChIKey is CJFVLEKDZCBCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H60N2S2/c1-85(2,3)55-41-59(49-23-11-7-12-24-49)77(60(42-55)50-25-13-8-14-26-50)53-35-37-71-69(39-53)79-81-65(45-67-57-31-19-21-33-75(57)89-83(67)79)63-48-74-64(47-73(63)87(71)81)66-46-68-58-32-20-22-34-76(58)90-84(68)80-70-40-54(36-38-72(70)88(74)82(66)80)78-61(51-27-15-9-16-28-51)43-56(86(4,5)6)44-62(78)52-29-17-10-18-30-52/h7-48H,1-6H3.

What are the key properties of 9,31-bis(4-tert-butyl-2,6-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene?

9,31-bis(4-tert-butyl-2,6-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene has a molecular weight of 1185.57 g/mol, XLogP of 25.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,31-bis(4-tert-butyl-2,6-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene is sourced from PubChem (CID 169289642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).