Question 1

What is the IUPAC name of 1-N,6-N-bis(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(4-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine;7-fluoro-1-[6-(7-fluoro-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;2-methyl-1-[6-(2-methyl-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;6-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenylpyren-1-amine?

Accepted Answer

The IUPAC name of 1-N,6-N-bis(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(4-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine;7-fluoro-1-[6-(7-fluoro-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;2-methyl-1-[6-(2-methyl-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;6-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenylpyren-1-amine (CID 163680882) is 1-N,6-N-bis(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(4-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine;7-fluoro-1-[6-(7-fluoro-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;2-methyl-1-[6-(2-methyl-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;6-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenylpyren-1-amine.

Question 2

What is the SMILES notation for 1-N,6-N-bis(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(4-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine;7-fluoro-1-[6-(7-fluoro-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;2-methyl-1-[6-(2-methyl-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;6-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenylpyren-1-amine?

Accepted Answer

The canonical SMILES for 1-N,6-N-bis(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(4-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine;7-fluoro-1-[6-(7-fluoro-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;2-methyl-1-[6-(2-methyl-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;6-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenylpyren-1-amine is CC1Cc2ccccc2N1c1cc(-c2ccccc2)c2ccc3c(N4c5ccccc5CC4C)cc(-c4ccccc4)c4ccc1c2c43.Fc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(F)cc5)ccc5ccc2c3c54)cc1.Fc1cccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cccc(F)c5)ccc5ccc2c3c54)c1.Fc1cccc2c1N(c1cc(-c3ccccc3)c3ccc4c(N5CCc6cccc(F)c65)cc(-c5ccccc5)c5ccc1c3c54)CC2.Fc1ccccc1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4ccccc4F)ccc4ccc1c2c43.[2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccccc3)c3ccc4ccc5c(-c6ccc(N(c7ccccc7)c7c([2H])c([2H])c([2H])c([2H])c7[2H])cc6)ccc6ccc3c4c65)cc2)c([2H])c1[2H].c1ccc(N(c2ccccc2)c2ccc(-c3ccc4ccc5c(N(c6ccccc6)c6ccccc6)ccc6ccc3c4c65)cc2)cc1.

Question 3

What is the InChIKey of 1-N,6-N-bis(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(4-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine;7-fluoro-1-[6-(7-fluoro-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;2-methyl-1-[6-(2-methyl-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;6-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenylpyren-1-amine?

Accepted Answer

The InChIKey is JKSPMKCTMQUVJM-MJHLQORYSA-N. The full InChI is InChI=1S/C52H36N2.C46H36N2.C46H32N2.C44H30F2N2.3C40H26F2N2/c1-5-13-37(14-6-1)38-21-29-46(30-22-38)54(44-19-11-4-12-20-44)50-36-28-41-26-34-48-47(33-25-40-27-35-49(50)52(41)51(40)48)39-23-31-45(32-24-39)53(42-15-7-2-8-16-42)43-17-9-3-10-18-43;1-29-25-33-17-9-11-19-41(33)47(29)43-27-39(31-13-5-3-6-14-31)35-22-24-38-44(48-30(2)26-34-18-10-12-20-42(34)48)28-40(32-15-7-4-8-16-32)36-21-23-37(43)45(35)46(36)38;1-5-13-36(14-6-1)47(37-15-7-2-8-16-37)40-27-21-33(22-28-40)41-29-23-34-25-31-43-44(32-26-35-24-30-42(41)45(34)46(35)43)48(38-17-9-3-10-18-38)39-19-11-4-12-20-39;45-37-15-7-13-29-21-23-47(43(29)37)39-25-35(27-9-3-1-4-10-27)31-17-19-34-40(48-24-22-30-14-8-16-38(46)44(30)48)26-36(28-11-5-2-6-12-28)32-18-20-33(39)41(31)42(32)34;41-29-9-7-15-33(25-29)43(31-11-3-1-4-12-31)37-23-19-27-18-22-36-38(24-20-28-17-21-35(37)39(27)40(28)36)44(32-13-5-2-6-14-32)34-16-8-10-30(42)26-34;41-33-15-7-9-17-37(33)43(29-11-3-1-4-12-29)35-25-21-27-20-24-32-36(26-22-28-19-23-31(35)39(27)40(28)32)44(30-13-5-2-6-14-30)38-18-10-8-16-34(38)42;41-29-15-19-33(20-16-29)43(31-7-3-1-4-8-31)37-25-13-27-12-24-36-38(26-14-28-11-23-35(37)39(27)40(28)36)44(32-9-5-2-6-10-32)34-21-17-30(42)18-22-34/h1-36H;3-24,27-30H,25-26H2,1-2H3;1-32H;1-20,25-26H,21-24H2;3*1-26H/i1D,2D,5D,6D,7D,8D,13D,14D,15D,16D;;;;;;.

Question 4

What are the key properties of 1-N,6-N-bis(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(4-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine;7-fluoro-1-[6-(7-fluoro-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;2-methyl-1-[6-(2-methyl-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;6-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenylpyren-1-amine?

Accepted Answer

1-N,6-N-bis(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(4-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine;7-fluoro-1-[6-(7-fluoro-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;2-methyl-1-[6-(2-methyl-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;6-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenylpyren-1-amine has a molecular weight of 4271.23 g/mol, XLogP of 87.12, 41 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 1-N,6-N-bis(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(4-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine;7-fluoro-1-[6-(7-fluoro-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;2-methyl-1-[6-(2-methyl-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;6-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenylpyren-1-amine is sourced from PubChem (CID 163680882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	1-N,6-N-bis(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(4-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine;7-fluoro-1-[6-(7-fluoro-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;2-methyl-1-[6-(2-methyl-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;6-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenylpyren-1-amine
PubChem CID	163680882
Molecular Formula	C308H212F8N14
Molecular Weight	4271.23 g/mol
Exact Mass	4267.75
IUPAC Name	1-N,6-N-bis(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(4-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine;7-fluoro-1-[6-(7-fluoro-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;2-methyl-1-[6-(2-methyl-2,3-dihydroindol-1-yl)-3,8-diphenylpyren-1-yl]-2,3-dihydroindole;6-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenylpyren-1-amine
SMILES	CC1Cc2ccccc2N1c1cc(-c2ccccc2)c2ccc3c(N4c5ccccc5CC4C)cc(-c4ccccc4)c4ccc1c2c43.Fc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(F)cc5)ccc5ccc2c3c54)cc1.Fc1cccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cccc(F)c5)ccc5ccc2c3c54)c1.Fc1cccc2c1N(c1cc(-c3ccccc3)c3ccc4c(N5CCc6cccc(F)c65)cc(-c5ccccc5)c5ccc1c3c54)CC2.Fc1ccccc1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4ccccc4F)ccc4ccc1c2c43.[2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccccc3)c3ccc4ccc5c(-c6ccc(N(c7ccccc7)c7c([2H])c([2H])c([2H])c([2H])c7[2H])cc6)ccc6ccc3c4c65)cc2)c([2H])c1[2H].c1ccc(N(c2ccccc2)c2ccc(-c3ccc4ccc5c(N(c6ccccc6)c6ccccc6)ccc6ccc3c4c65)cc2)cc1
InChI	InChI=1S/C52H36N2.C46H36N2.C46H32N2.C44H30F2N2.3C40H26F2N2/c1-5-13-37(14-6-1)38-21-29-46(30-22-38)54(44-19-11-4-12-20-44)50-36-28-41-26-34-48-47(33-25-40-27-35-49(50)52(41)51(40)48)39-23-31-45(32-24-39)53(42-15-7-2-8-16-42)43-17-9-3-10-18-43;1-29-25-33-17-9-11-19-41(33)47(29)43-27-39(31-13-5-3-6-14-31)35-22-24-38-44(48-30(2)26-34-18-10-12-20-42(34)48)28-40(32-15-7-4-8-16-32)36-21-23-37(43)45(35)46(36)38;1-5-13-36(14-6-1)47(37-15-7-2-8-16-37)40-27-21-33(22-28-40)41-29-23-34-25-31-43-44(32-26-35-24-30-42(41)45(34)46(35)43)48(38-17-9-3-10-18-38)39-19-11-4-12-20-39;45-37-15-7-13-29-21-23-47(43(29)37)39-25-35(27-9-3-1-4-10-27)31-17-19-34-40(48-24-22-30-14-8-16-38(46)44(30)48)26-36(28-11-5-2-6-12-28)32-18-20-33(39)41(31)42(32)34;41-29-9-7-15-33(25-29)43(31-11-3-1-4-12-31)37-23-19-27-18-22-36-38(24-20-28-17-21-35(37)39(27)40(28)36)44(32-13-5-2-6-14-32)34-16-8-10-30(42)26-34;41-33-15-7-9-17-37(33)43(29-11-3-1-4-12-29)35-25-21-27-20-24-32-36(26-22-28-19-23-31(35)39(27)40(28)32)44(30-13-5-2-6-14-30)38-18-10-8-16-34(38)42;41-29-15-19-33(20-16-29)43(31-7-3-1-4-8-31)37-25-13-27-12-24-36-38(26-14-28-11-23-35(37)39(27)40(28)36)44(32-9-5-2-6-10-32)34-21-17-30(42)18-22-34/h1-36H;3-24,27-30H,25-26H2,1-2H3;1-32H;1-20,25-26H,21-24H2;3*1-26H/i1D,2D,5D,6D,7D,8D,13D,14D,15D,16D;;;;;;
InChIKey	JKSPMKCTMQUVJM-MJHLQORYSA-N
XLogP	87.12
TPSA	45.36 Å²
H-Bond Donors
H-Bond Acceptors	14
Rotatable Bonds	41
Heavy Atoms	330
Complexity	—

Rule	Value
MW ≤ 500	4271.23
LogP ≤ 5	87.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions