1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine

C222H188N6 — CID 167632298

About 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 167632298) has the molecular formula C222H188N6 and a molecular weight of 2978.22 g/mol. Its IUPAC name is 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 167632298
• Molecular Formula: C222H188N6
• Molecular Weight: 2978.22 g/mol
• Exact Mass: 2975.73
• IUPAC Name: 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3ccc(N(c4c(C)ccc5ccc(C)cc45)c4cc(C(C)C)c5ccc6c(N(c7ccc(-c8c([2H])c([2H])c(-c9c([2H])c([2H])c([2H])c([2H])c9[2H])c([2H])c8[2H])cc7)c7c(C)ccc8ccc(C)cc78)cc(C(C)C)c7ccc4c5c76)cc3)c([2H])c2[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2ccc(N(c3c(C)ccc4ccc(C)cc34)c3cc(C(C)C)c4ccc5c(N(c6ccccc6-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6c(C)ccc7ccc(C)cc67)cc(C(C)C)c6ccc3c4c65)cc2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cccc(N(c3c(C)ccc4ccc(C)cc34)c3cc(C(C)C)c4ccc5c(N(c6cccc(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c6)c6c(C)ccc7ccc(C)cc67)cc(C(C)C)c6ccc3c4c65)c2)c([2H])c1[2H]
• InChI: InChI=1S/C82H68N2.2C70H60N2/c1-51(2)73-49-77(83(81-55(7)21-25-65-23-19-53(5)47-75(65)81)67-39-35-63(36-40-67)61-31-27-59(28-32-61)57-15-11-9-12-16-57)71-46-44-70-74(52(3)4)50-78(72-45-43-69(73)79(71)80(70)72)84(82-56(8)22-26-66-24-20-54(6)48-76(66)82)68-41-37-64(38-42-68)62-33-29-60(30-34-62)58-17-13-10-14-18-58;1-43(2)61-41-65(71(55-23-15-21-53(39-55)49-17-11-9-12-18-49)69-47(7)27-31-51-29-25-45(5)37-63(51)69)59-36-34-58-62(44(3)4)42-66(60-35-33-57(61)67(59)68(58)60)72(56-24-16-22-54(40-56)50-19-13-10-14-20-50)70-48(8)28-32-52-30-26-46(6)38-64(52)70;1-43(2)60-41-65(71(54-33-31-50(32-34-54)49-17-11-9-12-18-49)69-47(7)25-29-52-27-23-45(5)39-62(52)69)58-37-35-57-61(44(3)4)42-66(59-38-36-56(60)67(58)68(57)59)72(64-22-16-15-21-55(64)51-19-13-10-14-20-51)70-48(8)26-30-53-28-24-46(6)40-63(53)70/h9-52H,1-8H3;2*9-44H,1-8H3/i9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,27D,28D,29D,30D,31D,32D,33D,34D;2*9D,10D,11D,12D,13D,14D,17D,18D,19D,20D
• InChIKey: NZCAYXDMTXEXFB-LSHNMNHPSA-N
• XLogP: 65.27
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2978.22
LogP ≤ 5	65.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 167632298) is 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3ccc(N(c4c(C)ccc5ccc(C)cc45)c4cc(C(C)C)c5ccc6c(N(c7ccc(-c8c([2H])c([2H])c(-c9c([2H])c([2H])c([2H])c([2H])c9[2H])c([2H])c8[2H])cc7)c7c(C)ccc8ccc(C)cc78)cc(C(C)C)c7ccc4c5c76)cc3)c([2H])c2[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2ccc(N(c3c(C)ccc4ccc(C)cc34)c3cc(C(C)C)c4ccc5c(N(c6ccccc6-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6c(C)ccc7ccc(C)cc67)cc(C(C)C)c6ccc3c4c65)cc2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cccc(N(c3c(C)ccc4ccc(C)cc34)c3cc(C(C)C)c4ccc5c(N(c6cccc(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c6)c6c(C)ccc7ccc(C)cc67)cc(C(C)C)c6ccc3c4c65)c2)c([2H])c1[2H].

What is the InChIKey of 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is NZCAYXDMTXEXFB-LSHNMNHPSA-N. The full InChI is InChI=1S/C82H68N2.2C70H60N2/c1-51(2)73-49-77(83(81-55(7)21-25-65-23-19-53(5)47-75(65)81)67-39-35-63(36-40-67)61-31-27-59(28-32-61)57-15-11-9-12-16-57)71-46-44-70-74(52(3)4)50-78(72-45-43-69(73)79(71)80(70)72)84(82-56(8)22-26-66-24-20-54(6)48-76(66)82)68-41-37-64(38-42-68)62-33-29-60(30-34-62)58-17-13-10-14-18-58;1-43(2)61-41-65(71(55-23-15-21-53(39-55)49-17-11-9-12-18-49)69-47(7)27-31-51-29-25-45(5)37-63(51)69)59-36-34-58-62(44(3)4)42-66(60-35-33-57(61)67(59)68(58)60)72(56-24-16-22-54(40-56)50-19-13-10-14-20-50)70-48(8)28-32-52-30-26-46(6)38-64(52)70;1-43(2)60-41-65(71(54-33-31-50(32-34-54)49-17-11-9-12-18-49)69-47(7)25-29-52-27-23-45(5)39-62(52)69)58-37-35-57-61(44(3)4)42-66(59-38-36-56(60)67(58)68(57)59)72(64-22-16-15-21-55(64)51-19-13-10-14-20-51)70-48(8)26-30-53-28-24-46(6)40-63(53)70/h9-52H,1-8H3;2*9-44H,1-8H3/i9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,27D,28D,29D,30D,31D,32D,33D,34D;2*9D,10D,11D,12D,13D,14D,17D,18D,19D,20D.

What are the key properties of 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?

1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 2978.22 g/mol, XLogP of 65.27, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene-1,6-diamine;1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 167632298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).