N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine

C138H89N3O3S3 — CID 164999063

About N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine

N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine (PubChem CID 164999063) has the molecular formula C138H89N3O3S3 and a molecular weight of 1943.51 g/mol. Its IUPAC name is N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine.

Molecular Properties

• Compound Name: N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
• PubChem CID: 164999063
• Molecular Formula: C138H89N3O3S3
• Molecular Weight: 1943.51 g/mol
• Exact Mass: 1941.67
• IUPAC Name: N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)c3cccc4c3oc3c4ccc4sc5ccccc5c43)cc2)c([2H])c1[2H].c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4oc4c5ccc5sc6ccccc6c54)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4-c4ccccc4)cc3)c3cccc4c3oc3c4ccc4sc5ccccc5c43)cc2)cc1
• InChI: InChI=1S/2C48H31NOS.C42H27NOS/c1-3-12-32(13-4-1)33-22-26-36(27-23-33)49(37-28-24-35(25-29-37)39-17-8-7-16-38(39)34-14-5-2-6-15-34)43-20-11-19-40-41-30-31-45-46(48(41)50-47(40)43)42-18-9-10-21-44(42)51-45;1-3-10-32(11-4-1)34-18-20-35(21-19-34)37-24-28-39(29-25-37)49(38-26-22-36(23-27-38)33-12-5-2-6-13-33)43-16-9-15-40-41-30-31-45-46(48(41)50-47(40)43)42-14-7-8-17-44(42)51-45;1-3-10-28(11-4-1)30-18-22-32(23-19-30)43(33-24-20-31(21-25-33)29-12-5-2-6-13-29)37-16-9-15-34-35-26-27-39-40(42(35)44-41(34)37)36-14-7-8-17-38(36)45-39/h2*1-31H;1-27H/i;;1D,2D,3D,4D,5D,6D,10D,11D,12D,13D
• InChIKey: HYYCLLQBNYEUOZ-FLMYTLQFSA-N
• XLogP: 41.61
• TPSA: 49.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1943.51
LogP ≤ 5	41.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine?

The IUPAC name of N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine (CID 164999063) is N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine.

What is the SMILES notation for N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine?

The canonical SMILES for N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine is [2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)c3cccc4c3oc3c4ccc4sc5ccccc5c43)cc2)c([2H])c1[2H].c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4oc4c5ccc5sc6ccccc6c54)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4-c4ccccc4)cc3)c3cccc4c3oc3c4ccc4sc5ccccc5c43)cc2)cc1.

What is the InChIKey of N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine?

The InChIKey is HYYCLLQBNYEUOZ-FLMYTLQFSA-N. The full InChI is InChI=1S/2C48H31NOS.C42H27NOS/c1-3-12-32(13-4-1)33-22-26-36(27-23-33)49(37-28-24-35(25-29-37)39-17-8-7-16-38(39)34-14-5-2-6-15-34)43-20-11-19-40-41-30-31-45-46(48(41)50-47(40)43)42-18-9-10-21-44(42)51-45;1-3-10-32(11-4-1)34-18-20-35(21-19-34)37-24-28-39(29-25-37)49(38-26-22-36(23-27-38)33-12-5-2-6-13-33)43-16-9-15-40-41-30-31-45-46(48(41)50-47(40)43)42-14-7-8-17-44(42)51-45;1-3-10-28(11-4-1)30-18-22-32(23-19-30)43(33-24-20-31(21-25-33)29-12-5-2-6-13-29)37-16-9-15-34-35-26-27-39-40(42(35)44-41(34)37)36-14-7-8-17-38(36)45-39/h2*1-31H;1-27H/i;;1D,2D,3D,4D,5D,6D,10D,11D,12D,13D.

What are the key properties of N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine?

N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine has a molecular weight of 1943.51 g/mol, XLogP of 41.61, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine is sourced from PubChem (CID 164999063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).