4-N,20-N-diphenyl-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(4-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine

C168H114N6S3 — CID 158178501

About 4-N,20-N-diphenyl-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(4-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine

4-N,20-N-diphenyl-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(4-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine (PubChem CID 158178501) has the molecular formula C168H114N6S3 and a molecular weight of 2313.00 g/mol. Its IUPAC name is 4-N,20-N-diphenyl-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(4-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine.

Molecular Properties

• Compound Name: 4-N,20-N-diphenyl-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(4-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
• PubChem CID: 158178501
• Molecular Formula: C168H114N6S3
• Molecular Weight: 2313.00 g/mol
• Exact Mass: 2310.83
• IUPAC Name: 4-N,20-N-diphenyl-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(4-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
• SMILES: c1ccc(-c2ccc(N(c3ccccc3)c3cc4c5cc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)c6ccccc6c5sc4c4ccccc34)cc2)cc1.c1ccc(-c2cccc(N(c3ccccc3)c3cc4c5cc(N(c6ccccc6)c6cccc(-c7ccccc7)c6)c6ccccc6c5sc4c4ccccc34)c2)cc1.c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4cc(N(c5ccccc5)c5ccccc5-c5ccccc5)c5ccccc5c4sc3c3ccccc23)cc1
• InChI: InChI=1S/3C56H38N2S/c1-5-21-39(22-6-1)43-29-17-19-35-51(43)57(41-25-9-3-10-26-41)53-37-49-50-38-54(46-32-14-16-34-48(46)56(50)59-55(49)47-33-15-13-31-45(47)53)58(42-27-11-4-12-28-42)52-36-20-18-30-44(52)40-23-7-2-8-24-40;1-5-19-39(20-6-1)41-23-17-29-45(35-41)57(43-25-9-3-10-26-43)53-37-51-52-38-54(48-32-14-16-34-50(48)56(52)59-55(51)49-33-15-13-31-47(49)53)58(44-27-11-4-12-28-44)46-30-18-24-42(36-46)40-21-7-2-8-22-40;1-5-17-39(18-6-1)41-29-33-45(34-30-41)57(43-21-9-3-10-22-43)53-37-51-52-38-54(48-26-14-16-28-50(48)56(52)59-55(51)49-27-15-13-25-47(49)53)58(44-23-11-4-12-24-44)46-35-31-42(32-36-46)40-19-7-2-8-20-40/h3*1-38H
• InChIKey: FYHCNXAGLRIIIK-UHFFFAOYSA-N
• XLogP: 49.90
• TPSA: 19.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2313.00
LogP ≤ 5	49.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-N,20-N-diphenyl-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(4-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?

The IUPAC name of 4-N,20-N-diphenyl-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(4-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine (CID 158178501) is 4-N,20-N-diphenyl-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(4-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine.

What is the SMILES notation for 4-N,20-N-diphenyl-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(4-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?

The canonical SMILES for 4-N,20-N-diphenyl-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(4-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine is c1ccc(-c2ccc(N(c3ccccc3)c3cc4c5cc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)c6ccccc6c5sc4c4ccccc34)cc2)cc1.c1ccc(-c2cccc(N(c3ccccc3)c3cc4c5cc(N(c6ccccc6)c6cccc(-c7ccccc7)c6)c6ccccc6c5sc4c4ccccc34)c2)cc1.c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4cc(N(c5ccccc5)c5ccccc5-c5ccccc5)c5ccccc5c4sc3c3ccccc23)cc1.

What is the InChIKey of 4-N,20-N-diphenyl-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(4-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?

The InChIKey is FYHCNXAGLRIIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C56H38N2S/c1-5-21-39(22-6-1)43-29-17-19-35-51(43)57(41-25-9-3-10-26-41)53-37-49-50-38-54(46-32-14-16-34-48(46)56(50)59-55(49)47-33-15-13-31-45(47)53)58(42-27-11-4-12-28-42)52-36-20-18-30-44(52)40-23-7-2-8-24-40;1-5-19-39(20-6-1)41-23-17-29-45(35-41)57(43-25-9-3-10-26-43)53-37-51-52-38-54(48-32-14-16-34-50(48)56(52)59-55(51)49-33-15-13-31-47(49)53)58(44-27-11-4-12-28-44)46-30-18-24-42(36-46)40-21-7-2-8-22-40;1-5-17-39(18-6-1)41-29-33-45(34-30-41)57(43-21-9-3-10-22-43)53-37-51-52-38-54(48-26-14-16-28-50(48)56(52)59-55(51)49-27-15-13-25-47(49)53)58(44-23-11-4-12-24-44)46-35-31-42(32-36-46)40-19-7-2-8-20-40/h3*1-38H.

What are the key properties of 4-N,20-N-diphenyl-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(4-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?

4-N,20-N-diphenyl-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(4-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine has a molecular weight of 2313.00 g/mol, XLogP of 49.90, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,20-N-diphenyl-4-N,20-N-bis(2-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(4-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine is sourced from PubChem (CID 158178501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).