4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),4,7,9,11,14(18),16,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),4,7,9,11,14(18),16,19-nonaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),3,7,9,11,14(18),15,19-nonaene-4,16-diamine

C176H116N8S8 — CID 159169595

About 4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),4,7,9,11,14(18),16,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),4,7,9,11,14(18),16,19-nonaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),3,7,9,11,14(18),15,19-nonaene-4,16-diamine

4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),4,7,9,11,14(18),16,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),4,7,9,11,14(18),16,19-nonaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),3,7,9,11,14(18),15,19-nonaene-4,16-diamine (PubChem CID 159169595) has the molecular formula C176H116N8S8 and a molecular weight of 2599.46 g/mol. Its IUPAC name is 4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),4,7,9,11,14(18),16,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),4,7,9,11,14(18),16,19-nonaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),3,7,9,11,14(18),15,19-nonaene-4,16-diamine.

Molecular Properties

• Compound Name: 4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),4,7,9,11,14(18),16,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),4,7,9,11,14(18),16,19-nonaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),3,7,9,11,14(18),15,19-nonaene-4,16-diamine
• PubChem CID: 159169595
• Molecular Formula: C176H116N8S8
• Molecular Weight: 2599.46 g/mol
• Exact Mass: 2596.71
• IUPAC Name: 4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),4,7,9,11,14(18),16,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),4,7,9,11,14(18),16,19-nonaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),3,7,9,11,14(18),15,19-nonaene-4,16-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c(ccc4c5cc(N(c6ccccc6)c6ccccc6)sc5c5ccccc5c34)s2)cc1.c1ccc(N(c2ccccc2)c2cc3c(s2)c2ccccc2c2c4cc(N(c5ccccc5)c5ccccc5)sc4c4ccccc4c32)cc1.c1ccc(N(c2ccccc2)c2cc3c4ccccc4c4c(ccc5cc(N(c6ccccc6)c6ccccc6)sc54)c3s2)cc1.c1ccc(N(c2ccccc2)c2cc3c4ccccc4c4c5sc(N(c6ccccc6)c6ccccc6)cc5c5ccccc5c4c3s2)cc1
• InChI: InChI=1S/2C46H30N2S2.2C42H28N2S2/c1-5-17-31(18-6-1)47(32-19-7-2-8-20-32)41-29-39-43-36-26-14-16-28-38(36)46-40(44(43)35-25-13-15-27-37(35)45(39)49-41)30-42(50-46)48(33-21-9-3-10-22-33)34-23-11-4-12-24-34;1-5-17-31(18-6-1)47(32-19-7-2-8-20-32)41-29-39-35-25-13-15-27-37(35)44-43(45(39)49-41)38-28-16-14-26-36(38)40-30-42(50-46(40)44)48(33-21-9-3-10-22-33)34-23-11-4-12-24-34;1-5-15-30(16-6-1)43(31-17-7-2-8-18-31)38-27-29-25-26-36-40(41(29)45-38)35-24-14-13-23-34(35)37-28-39(46-42(36)37)44(32-19-9-3-10-20-32)33-21-11-4-12-22-33;1-5-15-29(16-6-1)43(30-17-7-2-8-18-30)39-28-37-38(45-39)26-25-34-36-27-40(46-42(36)35-24-14-13-23-33(35)41(34)37)44(31-19-9-3-10-20-31)32-21-11-4-12-22-32/h2*1-30H;2*1-28H
• InChIKey: KLMYMIKHYHEYDR-UHFFFAOYSA-N
• XLogP: 55.75
• TPSA: 25.92 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2599.46
LogP ≤ 5	55.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),4,7,9,11,14(18),16,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),4,7,9,11,14(18),16,19-nonaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),3,7,9,11,14(18),15,19-nonaene-4,16-diamine?

The IUPAC name of 4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),4,7,9,11,14(18),16,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),4,7,9,11,14(18),16,19-nonaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),3,7,9,11,14(18),15,19-nonaene-4,16-diamine (CID 159169595) is 4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),4,7,9,11,14(18),16,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),4,7,9,11,14(18),16,19-nonaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),3,7,9,11,14(18),15,19-nonaene-4,16-diamine.

What is the SMILES notation for 4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),4,7,9,11,14(18),16,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),4,7,9,11,14(18),16,19-nonaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),3,7,9,11,14(18),15,19-nonaene-4,16-diamine?

The canonical SMILES for 4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),4,7,9,11,14(18),16,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),4,7,9,11,14(18),16,19-nonaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),3,7,9,11,14(18),15,19-nonaene-4,16-diamine is c1ccc(N(c2ccccc2)c2cc3c(ccc4c5cc(N(c6ccccc6)c6ccccc6)sc5c5ccccc5c34)s2)cc1.c1ccc(N(c2ccccc2)c2cc3c(s2)c2ccccc2c2c4cc(N(c5ccccc5)c5ccccc5)sc4c4ccccc4c32)cc1.c1ccc(N(c2ccccc2)c2cc3c4ccccc4c4c(ccc5cc(N(c6ccccc6)c6ccccc6)sc54)c3s2)cc1.c1ccc(N(c2ccccc2)c2cc3c4ccccc4c4c5sc(N(c6ccccc6)c6ccccc6)cc5c5ccccc5c4c3s2)cc1.

What is the InChIKey of 4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),4,7,9,11,14(18),16,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),4,7,9,11,14(18),16,19-nonaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),3,7,9,11,14(18),15,19-nonaene-4,16-diamine?

The InChIKey is KLMYMIKHYHEYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C46H30N2S2.2C42H28N2S2/c1-5-17-31(18-6-1)47(32-19-7-2-8-20-32)41-29-39-43-36-26-14-16-28-38(36)46-40(44(43)35-25-13-15-27-37(35)45(39)49-41)30-42(50-46)48(33-21-9-3-10-22-33)34-23-11-4-12-24-34;1-5-17-31(18-6-1)47(32-19-7-2-8-20-32)41-29-39-35-25-13-15-27-37(35)44-43(45(39)49-41)38-28-16-14-26-36(38)40-30-42(50-46(40)44)48(33-21-9-3-10-22-33)34-23-11-4-12-24-34;1-5-15-30(16-6-1)43(31-17-7-2-8-18-31)38-27-29-25-26-36-40(41(29)45-38)35-24-14-13-23-34(35)37-28-39(46-42(36)37)44(32-19-9-3-10-20-32)33-21-11-4-12-22-33;1-5-15-29(16-6-1)43(30-17-7-2-8-18-30)39-28-37-38(45-39)26-25-34-36-27-40(46-42(36)35-24-14-13-23-33(35)41(34)37)44(31-19-9-3-10-20-31)32-21-11-4-12-22-32/h2*1-30H;2*1-28H.

What are the key properties of 4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),4,7,9,11,14(18),16,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),4,7,9,11,14(18),16,19-nonaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),3,7,9,11,14(18),15,19-nonaene-4,16-diamine?

4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),4,7,9,11,14(18),16,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),4,7,9,11,14(18),16,19-nonaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),3,7,9,11,14(18),15,19-nonaene-4,16-diamine has a molecular weight of 2599.46 g/mol, XLogP of 55.75, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),4,7,9,11,14(18),16,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-3,15-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),4,7,9,11,14(18),16,19-nonaene-4,16-diamine;4-N,4-N,16-N,16-N-tetraphenyl-5,17-dithiapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2(6),3,7,9,11,14(18),15,19-nonaene-4,16-diamine is sourced from PubChem (CID 159169595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).