9,31-bis(2,4-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

C78H44N2S2 — CID 169289558

About 9,31-bis(2,4-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(2,4-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 169289558) has the molecular formula C78H44N2S2 and a molecular weight of 1073.36 g/mol. Its IUPAC name is 9,31-bis(2,4-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(2,4-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: 169289558
• Molecular Formula: C78H44N2S2
• Molecular Weight: 1073.36 g/mol
• Exact Mass: 1072.29
• IUPAC Name: 9,31-bis(2,4-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: c1ccc(-c2ccc(-c3ccc4c(c3)c3c5sc6ccccc6c5cc5c6cc7c(cc6n4c53)c3cc4c5ccccc5sc4c4c5cc(-c6ccc(-c8ccccc8)cc6-c6ccccc6)ccc5n7c34)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C78H44N2S2/c1-5-17-45(18-6-1)49-29-33-53(57(37-49)47-21-9-3-10-22-47)51-31-35-67-65(39-51)73-75-61(41-63-55-25-13-15-27-71(55)81-77(63)73)59-44-70-60(43-69(59)79(67)75)62-42-64-56-26-14-16-28-72(56)82-78(64)74-66-40-52(32-36-68(66)80(70)76(62)74)54-34-30-50(46-19-7-2-8-20-46)38-58(54)48-23-11-4-12-24-48/h1-44H
• InChIKey: IRJMRSCMRNXBTE-UHFFFAOYSA-N
• XLogP: 22.72
• TPSA: 8.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.36
LogP ≤ 5	22.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9,31-bis(2,4-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(2,4-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 169289558) is 9,31-bis(2,4-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(2,4-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(2,4-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 c1ccc(-c2ccc(-c3ccc4c(c3)c3c5sc6ccccc6c5cc5c6cc7c(cc6n4c53)c3cc4c5ccccc5sc4c4c5cc(-c6ccc(-c8ccccc8)cc6-c6ccccc6)ccc5n7c34)c(-c3ccccc3)c2)cc1.

What is the InChIKey of 9,31-bis(2,4-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 IRJMRSCMRNXBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H44N2S2/c1-5-17-45(18-6-1)49-29-33-53(57(37-49)47-21-9-3-10-22-47)51-31-35-67-65(39-51)73-75-61(41-63-55-25-13-15-27-71(55)81-77(63)73)59-44-70-60(43-69(59)79(67)75)62-42-64-56-26-14-16-28-72(56)82-78(64)74-66-40-52(32-36-68(66)80(70)76(62)74)54-34-30-50(46-19-7-2-8-20-46)38-58(54)48-23-11-4-12-24-48/h1-44H.

What are the key properties of 9,31-bis(2,4-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(2,4-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 1073.36 g/mol, XLogP of 22.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,31-bis(2,4-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 169289558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).