1-N,6-N-di(dibenzofuran-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-trimethylsilylanilino)benzonitrile — IUPAC name, SMILES, InChIKey & properties

Name: 1-N,6-N-di(dibenzofuran-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-trimethylsilylanilino)benzonitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-N,6-N-di(dibenzofuran-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-trimethylsilylanilino)benzonitrile

1-N,6-N-di(dibenzofuran-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-trimethylsilylanilino)benzonitrile (PubChem CID 160735260) has the molecular formula C202H132N10O2S4Si and a molecular weight of 2887.70 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-trimethylsilylanilino)benzonitrile.

Molecular Properties

Compound Name	1-N,6-N-di(dibenzofuran-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-trimethylsilylanilino)benzonitrile
PubChem CID	160735260
Molecular Formula	C202H132N10O2S4Si
Molecular Weight	2887.70 g/mol
Exact Mass	2884.92
IUPAC Name	1-N,6-N-di(dibenzofuran-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-trimethylsilylanilino)benzonitrile
SMILES	[C-]#[N+]c1ccc(N(c2ccc(C)cc2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5ccc([Si](C)(C)C)cc5)ccc5ccc2c3c54)cc1.c1ccc(N(c2ccc3ccc4c(N(c5ccccc5)c5cccc6c5sc5ccccc56)ccc5ccc2c3c54)c2cccc3c2sc2ccccc23)cc1.c1ccc(N(c2ccc3ccc4c(N(c5ccccc5)c5cccc6oc7ccccc7c56)ccc5ccc2c3c54)c2cccc3oc4ccccc4c23)cc1.c1ccc(N(c2ccc3sc4ccccc4c3c2)c2ccc3ccc4c(N(c5ccccc5)c5ccc6sc7ccccc7c6c5)ccc5ccc2c3c54)cc1
InChI	InChI=1S/C52H32N2O2.2C52H32N2S2.C46H36N4Si/c1-3-13-35(14-4-1)53(43-19-11-23-47-51(43)39-17-7-9-21-45(39)55-47)41-31-27-33-26-30-38-42(32-28-34-25-29-37(41)49(33)50(34)38)54(36-15-5-2-6-16-36)44-20-12-24-48-52(44)40-18-8-10-22-46(40)56-48;1-3-13-35(14-4-1)53(45-21-11-19-39-37-17-7-9-23-47(37)55-51(39)45)43-31-27-33-26-30-42-44(32-28-34-25-29-41(43)49(33)50(34)42)54(36-15-5-2-6-16-36)46-22-12-20-40-38-18-8-10-24-48(38)56-52(40)46;1-3-11-35(12-4-1)53(37-23-29-49-43(31-37)39-15-7-9-17-47(39)55-49)45-27-21-33-20-26-42-46(28-22-34-19-25-41(45)51(33)52(34)42)54(36-13-5-2-6-14-36)38-24-30-50-44(32-38)40-16-8-10-18-48(40)56-50;1-31-6-16-36(17-7-31)49(38-20-14-35(48-2)15-21-38)43-28-12-33-11-27-42-44(29-13-34-10-26-41(43)45(33)46(34)42)50(37-18-8-32(30-47)9-19-37)39-22-24-40(25-23-39)51(3,4)5/h3*1-32H;6-29H,1,3-5H3
InChIKey	RUWCRJHQZMHWAU-UHFFFAOYSA-N
XLogP	60.64
TPSA	80.35 Å²
H-Bond Donors
H-Bond Acceptors	15
Rotatable Bonds	25
Heavy Atoms	219
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2887.70
LogP ≤ 5	60.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-N,6-N-di(dibenzofuran-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-trimethylsilylanilino)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-di(dibenzofuran-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-trimethylsilylanilino)benzonitrile?

The IUPAC name of 1-N,6-N-di(dibenzofuran-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-trimethylsilylanilino)benzonitrile (CID 160735260) is 1-N,6-N-di(dibenzofuran-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-trimethylsilylanilino)benzonitrile.

What is the SMILES notation for 1-N,6-N-di(dibenzofuran-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-trimethylsilylanilino)benzonitrile?

The canonical SMILES for 1-N,6-N-di(dibenzofuran-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-trimethylsilylanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(C)cc2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5ccc([Si](C)(C)C)cc5)ccc5ccc2c3c54)cc1.c1ccc(N(c2ccc3ccc4c(N(c5ccccc5)c5cccc6c5sc5ccccc56)ccc5ccc2c3c54)c2cccc3c2sc2ccccc23)cc1.c1ccc(N(c2ccc3ccc4c(N(c5ccccc5)c5cccc6oc7ccccc7c56)ccc5ccc2c3c54)c2cccc3oc4ccccc4c23)cc1.c1ccc(N(c2ccc3sc4ccccc4c3c2)c2ccc3ccc4c(N(c5ccccc5)c5ccc6sc7ccccc7c6c5)ccc5ccc2c3c54)cc1.

What is the InChIKey of 1-N,6-N-di(dibenzofuran-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-trimethylsilylanilino)benzonitrile?

The InChIKey is RUWCRJHQZMHWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2O2.2C52H32N2S2.C46H36N4Si/c1-3-13-35(14-4-1)53(43-19-11-23-47-51(43)39-17-7-9-21-45(39)55-47)41-31-27-33-26-30-38-42(32-28-34-25-29-37(41)49(33)50(34)38)54(36-15-5-2-6-16-36)44-20-12-24-48-52(44)40-18-8-10-22-46(40)56-48;1-3-13-35(14-4-1)53(45-21-11-19-39-37-17-7-9-23-47(37)55-51(39)45)43-31-27-33-26-30-42-44(32-28-34-25-29-41(43)49(33)50(34)42)54(36-15-5-2-6-16-36)46-22-12-20-40-38-18-8-10-24-48(38)56-52(40)46;1-3-11-35(12-4-1)53(37-23-29-49-43(31-37)39-15-7-9-17-47(39)55-49)45-27-21-33-20-26-42-46(28-22-34-19-25-41(45)51(33)52(34)42)54(36-13-5-2-6-14-36)38-24-30-50-44(32-38)40-16-8-10-18-48(40)56-50;1-31-6-16-36(17-7-31)49(38-20-14-35(48-2)15-21-38)43-28-12-33-11-27-42-44(29-13-34-10-26-41(43)45(33)46(34)42)50(37-18-8-32(30-47)9-19-37)39-22-24-40(25-23-39)51(3,4)5/h3*1-32H;6-29H,1,3-5H3.

What are the key properties of 1-N,6-N-di(dibenzofuran-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-trimethylsilylanilino)benzonitrile?

Where does this data come from?

All data for 1-N,6-N-di(dibenzofuran-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-trimethylsilylanilino)benzonitrile is sourced from PubChem (CID 160735260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).