Question 1

What is the IUPAC name of 4-[6-(4-anilinophenyl)pyren-1-yl]-N-phenylaniline;benzene;6-N,12-N-bis(2-fluoro-4-phenylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;1-[12-(2,3-dihydroindol-1-yl)chrysen-6-yl]-2,3-dihydroindole;1-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]-3,4-dihydro-2H-quinoline;2-(N-[6-(N-(2-isocyano-4-naphthalen-2-ylphenyl)anilino)pyren-1-yl]anilino)-5-naphthalen-2-ylbenzonitrile?

Accepted Answer

The IUPAC name of 4-[6-(4-anilinophenyl)pyren-1-yl]-N-phenylaniline;benzene;6-N,12-N-bis(2-fluoro-4-phenylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;1-[12-(2,3-dihydroindol-1-yl)chrysen-6-yl]-2,3-dihydroindole;1-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]-3,4-dihydro-2H-quinoline;2-(N-[6-(N-(2-isocyano-4-naphthalen-2-ylphenyl)anilino)pyren-1-yl]anilino)-5-naphthalen-2-ylbenzonitrile (CID 163992538) is 4-[6-(4-anilinophenyl)pyren-1-yl]-N-phenylaniline;benzene;6-N,12-N-bis(2-fluoro-4-phenylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;1-[12-(2,3-dihydroindol-1-yl)chrysen-6-yl]-2,3-dihydroindole;1-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]-3,4-dihydro-2H-quinoline;2-(N-[6-(N-(2-isocyano-4-naphthalen-2-ylphenyl)anilino)pyren-1-yl]anilino)-5-naphthalen-2-ylbenzonitrile.

Question 2

What is the SMILES notation for 4-[6-(4-anilinophenyl)pyren-1-yl]-N-phenylaniline;benzene;6-N,12-N-bis(2-fluoro-4-phenylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;1-[12-(2,3-dihydroindol-1-yl)chrysen-6-yl]-2,3-dihydroindole;1-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]-3,4-dihydro-2H-quinoline;2-(N-[6-(N-(2-isocyano-4-naphthalen-2-ylphenyl)anilino)pyren-1-yl]anilino)-5-naphthalen-2-ylbenzonitrile?

Accepted Answer

The canonical SMILES for 4-[6-(4-anilinophenyl)pyren-1-yl]-N-phenylaniline;benzene;6-N,12-N-bis(2-fluoro-4-phenylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;1-[12-(2,3-dihydroindol-1-yl)chrysen-6-yl]-2,3-dihydroindole;1-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]-3,4-dihydro-2H-quinoline;2-(N-[6-(N-(2-isocyano-4-naphthalen-2-ylphenyl)anilino)pyren-1-yl]anilino)-5-naphthalen-2-ylbenzonitrile is Fc1cc(-c2ccccc2)ccc1N(c1ccccc1)c1cc2c3ccccc3c(N(c3ccccc3)c3ccc(-c4ccccc4)cc3F)cc2c2ccccc12.[2H]c1c([2H])c([2H])c(N(c2ccccc2)c2cc3c4ccccc4c(N(c4ccccc4)c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3c3ccccc23)c([2H])c1[2H].[C-]#[N+]c1cc(-c2ccc3ccccc3c2)ccc1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4ccc(-c5ccc6ccccc6c5)cc4C#N)ccc4ccc1c2c43.c1ccc(Nc2ccc(-c3ccc4ccc5c(-c6ccc(Nc7ccccc7)cc6)ccc6ccc3c4c65)cc2)cc1.c1ccc2c(c1)CCCN2c1cc2c3ccccc3c(N3CCCc4ccccc43)cc2c2ccccc12.c1ccc2c(c1)CCN2c1cc2c3ccccc3c(N3CCc4ccccc43)cc2c2ccccc12.c1ccccc1.c1ccccc1.

Question 3

What is the InChIKey of 4-[6-(4-anilinophenyl)pyren-1-yl]-N-phenylaniline;benzene;6-N,12-N-bis(2-fluoro-4-phenylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;1-[12-(2,3-dihydroindol-1-yl)chrysen-6-yl]-2,3-dihydroindole;1-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]-3,4-dihydro-2H-quinoline;2-(N-[6-(N-(2-isocyano-4-naphthalen-2-ylphenyl)anilino)pyren-1-yl]anilino)-5-naphthalen-2-ylbenzonitrile?

Accepted Answer

The InChIKey is UBWOAIUQZXGYAW-PURCBJDOSA-N. The full InChI is InChI=1S/C62H38N4.C54H36F2N2.C42H30N2.C40H28N2.C36H30N2.C34H26N2.2C6H6/c1-64-56-39-50(48-23-21-42-13-9-11-15-46(42)37-48)29-35-60(56)66(53-18-6-3-7-19-53)59-34-27-44-24-30-54-58(33-26-43-25-31-55(59)62(44)61(43)54)65(52-16-4-2-5-17-52)57-32-28-49(38-51(57)40-63)47-22-20-41-12-8-10-14-45(41)36-47;55-49-33-39(37-17-5-1-6-18-37)29-31-51(49)57(41-21-9-3-10-22-41)53-35-47-44-26-14-16-28-46(44)54(36-48(47)43-25-13-15-27-45(43)53)58(42-23-11-4-12-24-42)52-32-30-40(34-50(52)56)38-19-7-2-8-20-38;1-5-17-31(18-6-1)43(32-19-7-2-8-20-32)41-29-39-36-26-14-16-28-38(36)42(30-40(39)35-25-13-15-27-37(35)41)44(33-21-9-3-10-22-33)34-23-11-4-12-24-34;1-3-7-31(8-4-1)41-33-19-11-27(12-20-33)35-23-15-29-18-26-38-36(24-16-30-17-25-37(35)39(29)40(30)38)28-13-21-34(22-14-28)42-32-9-5-2-6-10-32;1-7-19-33-25(11-1)13-9-21-37(33)35-23-31-28-16-4-6-18-30(28)36(24-32(31)27-15-3-5-17-29(27)35)38-22-10-14-26-12-2-8-20-34(26)38;1-7-15-31-23(9-1)17-19-35(31)33-21-29-26-12-4-6-14-28(26)34(22-30(29)25-11-3-5-13-27(25)33)36-20-18-24-10-2-8-16-32(24)36;2*1-2-4-6-5-3-1/h2-39H;1-36H;1-30H;1-26,41-42H;1-8,11-12,15-20,23-24H,9-10,13-14,21-22H2;1-16,21-22H,17-20H2;2*1-6H/i;;1D,3D,5D,6D,9D,10D,17D,18D,21D,22D;;;;;.

Question 4

What are the key properties of 4-[6-(4-anilinophenyl)pyren-1-yl]-N-phenylaniline;benzene;6-N,12-N-bis(2-fluoro-4-phenylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;1-[12-(2,3-dihydroindol-1-yl)chrysen-6-yl]-2,3-dihydroindole;1-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]-3,4-dihydro-2H-quinoline;2-(N-[6-(N-(2-isocyano-4-naphthalen-2-ylphenyl)anilino)pyren-1-yl]anilino)-5-naphthalen-2-ylbenzonitrile?

Accepted Answer

4-[6-(4-anilinophenyl)pyren-1-yl]-N-phenylaniline;benzene;6-N,12-N-bis(2-fluoro-4-phenylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;1-[12-(2,3-dihydroindol-1-yl)chrysen-6-yl]-2,3-dihydroindole;1-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]-3,4-dihydro-2H-quinoline;2-(N-[6-(N-(2-isocyano-4-naphthalen-2-ylphenyl)anilino)pyren-1-yl]anilino)-5-naphthalen-2-ylbenzonitrile has a molecular weight of 3808.84 g/mol, XLogP of 78.00, 32 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 4-[6-(4-anilinophenyl)pyren-1-yl]-N-phenylaniline;benzene;6-N,12-N-bis(2-fluoro-4-phenylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;1-[12-(2,3-dihydroindol-1-yl)chrysen-6-yl]-2,3-dihydroindole;1-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]-3,4-dihydro-2H-quinoline;2-(N-[6-(N-(2-isocyano-4-naphthalen-2-ylphenyl)anilino)pyren-1-yl]anilino)-5-naphthalen-2-ylbenzonitrile is sourced from PubChem (CID 163992538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	4-[6-(4-anilinophenyl)pyren-1-yl]-N-phenylaniline;benzene;6-N,12-N-bis(2-fluoro-4-phenylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;1-[12-(2,3-dihydroindol-1-yl)chrysen-6-yl]-2,3-dihydroindole;1-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]-3,4-dihydro-2H-quinoline;2-(N-[6-(N-(2-isocyano-4-naphthalen-2-ylphenyl)anilino)pyren-1-yl]anilino)-5-naphthalen-2-ylbenzonitrile
PubChem CID	163992538
Molecular Formula	C280H200F2N14
Molecular Weight	3808.84 g/mol
Exact Mass	3805.67
IUPAC Name	4-[6-(4-anilinophenyl)pyren-1-yl]-N-phenylaniline;benzene;6-N,12-N-bis(2-fluoro-4-phenylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;1-[12-(2,3-dihydroindol-1-yl)chrysen-6-yl]-2,3-dihydroindole;1-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]-3,4-dihydro-2H-quinoline;2-(N-[6-(N-(2-isocyano-4-naphthalen-2-ylphenyl)anilino)pyren-1-yl]anilino)-5-naphthalen-2-ylbenzonitrile
SMILES	Fc1cc(-c2ccccc2)ccc1N(c1ccccc1)c1cc2c3ccccc3c(N(c3ccccc3)c3ccc(-c4ccccc4)cc3F)cc2c2ccccc12.[2H]c1c([2H])c([2H])c(N(c2ccccc2)c2cc3c4ccccc4c(N(c4ccccc4)c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3c3ccccc23)c([2H])c1[2H].[C-]#[N+]c1cc(-c2ccc3ccccc3c2)ccc1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4ccc(-c5ccc6ccccc6c5)cc4C#N)ccc4ccc1c2c43.c1ccc(Nc2ccc(-c3ccc4ccc5c(-c6ccc(Nc7ccccc7)cc6)ccc6ccc3c4c65)cc2)cc1.c1ccc2c(c1)CCCN2c1cc2c3ccccc3c(N3CCCc4ccccc43)cc2c2ccccc12.c1ccc2c(c1)CCN2c1cc2c3ccccc3c(N3CCc4ccccc43)cc2c2ccccc12.c1ccccc1.c1ccccc1
InChI	InChI=1S/C62H38N4.C54H36F2N2.C42H30N2.C40H28N2.C36H30N2.C34H26N2.2C6H6/c1-64-56-39-50(48-23-21-42-13-9-11-15-46(42)37-48)29-35-60(56)66(53-18-6-3-7-19-53)59-34-27-44-24-30-54-58(33-26-43-25-31-55(59)62(44)61(43)54)65(52-16-4-2-5-17-52)57-32-28-49(38-51(57)40-63)47-22-20-41-12-8-10-14-45(41)36-47;55-49-33-39(37-17-5-1-6-18-37)29-31-51(49)57(41-21-9-3-10-22-41)53-35-47-44-26-14-16-28-46(44)54(36-48(47)43-25-13-15-27-45(43)53)58(42-23-11-4-12-24-42)52-32-30-40(34-50(52)56)38-19-7-2-8-20-38;1-5-17-31(18-6-1)43(32-19-7-2-8-20-32)41-29-39-36-26-14-16-28-38(36)42(30-40(39)35-25-13-15-27-37(35)41)44(33-21-9-3-10-22-33)34-23-11-4-12-24-34;1-3-7-31(8-4-1)41-33-19-11-27(12-20-33)35-23-15-29-18-26-38-36(24-16-30-17-25-37(35)39(29)40(30)38)28-13-21-34(22-14-28)42-32-9-5-2-6-10-32;1-7-19-33-25(11-1)13-9-21-37(33)35-23-31-28-16-4-6-18-30(28)36(24-32(31)27-15-3-5-17-29(27)35)38-22-10-14-26-12-2-8-20-34(26)38;1-7-15-31-23(9-1)17-19-35(31)33-21-29-26-12-4-6-14-28(26)34(22-30(29)25-11-3-5-13-27(25)33)36-20-18-24-10-2-8-16-32(24)36;21-2-4-6-5-3-1/h2-39H;1-36H;1-30H;1-26,41-42H;1-8,11-12,15-20,23-24H,9-10,13-14,21-22H2;1-16,21-22H,17-20H2;21-6H/i;;1D,3D,5D,6D,9D,10D,17D,18D,21D,22D;;;;;
InChIKey	UBWOAIUQZXGYAW-PURCBJDOSA-N
XLogP	78.00
TPSA	84.61 Å²
H-Bond Donors	2
H-Bond Acceptors	13
Rotatable Bonds	32
Heavy Atoms	296
Complexity	—

Rule	Value
MW ≤ 500	3808.84
LogP ≤ 5	78.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Molecular Properties

Lipinski Rule of Five

Related Compounds

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