1-N,6-N-bis(5-cyclohexyl-2,9,9-trimethylfluoren-3-yl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;5-cyclohexyl-2,9,9-trimethyl-3-[(2-methyl-5-phenylphenyl)methyl]fluorene;3,8-dibromo-1H-pyren-1-ylium

C138H125Br2N2+ — CID 157065869

IUPAC1-N,6-N-bis(5-cyclohexyl-2,9,9-trimethylfluoren-3-yl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;5-cyclohexyl-2,9,9-trimethyl-3-[(2-methyl-5-phenylphenyl)methyl]fluorene;3,8-dibromo-1H-pyren-1-ylium
SMILESBrC1=c2ccc3ccc(Br)c4ccc(c2c34)[C+]=C1.Cc1ccc(-c2ccccc2)cc1Cc1cc2c(cc1C)C(C)(C)c1cccc(C3CCCCC3)c1-2.Cc1ccc(-c2ccccc2)cc1N(c1cc2c(cc1C)C(C)(C)c1cccc(C3CCCCC3)c1-2)c1ccc2ccc3c(N(c4cc(-c5ccccc5)ccc4C)c4cc5c(cc4C)C(C)(C)c4cccc(C6CCCCC6)c4-5)ccc4ccc1c2c43
InChIInChI=1S/C86H80N2.C36H38.C16H7Br2/c1-53-35-37-63(57-23-13-9-14-24-57)49-77(53)87(79-51-69-73(47-55(79)3)85(5,6)71-33-21-31-65(83(69)71)59-27-17-11-18-28-59)75-45-41-61-40-44-68-76(46-42-62-39-43-67(75)81(61)82(62)68)88(78-50-64(38-36-54(78)2)58-25-15-10-16-26-58)80-52-70-74(48-56(80)4)86(7,8)72-34-22-32-66(84(70)72)60-29-19-12-20-30-60;1-24-18-19-28(26-12-7-5-8-13-26)21-29(24)22-30-23-32-34(20-25(30)2)36(3,4)33-17-11-16-31(35(32)33)27-14-9-6-10-15-27;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h9-10,13-16,21-26,31-52,59-60H,11-12,17-20,27-30H2,1-8H3;5,7-8,11-13,16-21,23,27H,6,9-10,14-15,22H2,1-4H3;1-3,5-8H/q;;+1
InChIKeyABWFIQWAVBBIHQ-UHFFFAOYSA-N
MW1971.34 g/mol
LogP39.41
Rot. Bonds14

About 1-N,6-N-bis(5-cyclohexyl-2,9,9-trimethylfluoren-3-yl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;5-cyclohexyl-2,9,9-trimethyl-3-[(2-methyl-5-phenylphenyl)methyl]fluorene;3,8-dibromo-1H-pyren-1-ylium

1-N,6-N-bis(5-cyclohexyl-2,9,9-trimethylfluoren-3-yl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;5-cyclohexyl-2,9,9-trimethyl-3-[(2-methyl-5-phenylphenyl)methyl]fluorene;3,8-dibromo-1H-pyren-1-ylium (PubChem CID 157065869) has the molecular formula C138H125Br2N2+ and a molecular weight of 1971.34 g/mol. Its IUPAC name is 1-N,6-N-bis(5-cyclohexyl-2,9,9-trimethylfluoren-3-yl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;5-cyclohexyl-2,9,9-trimethyl-3-[(2-methyl-5-phenylphenyl)methyl]fluorene;3,8-dibromo-1H-pyren-1-ylium.

Molecular Properties

Compound Name1-N,6-N-bis(5-cyclohexyl-2,9,9-trimethylfluoren-3-yl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;5-cyclohexyl-2,9,9-trimethyl-3-[(2-methyl-5-phenylphenyl)methyl]fluorene;3,8-dibromo-1H-pyren-1-ylium
PubChem CID157065869
Molecular FormulaC138H125Br2N2+
Molecular Weight1971.34 g/mol
Exact Mass1967.82
IUPAC Name1-N,6-N-bis(5-cyclohexyl-2,9,9-trimethylfluoren-3-yl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;5-cyclohexyl-2,9,9-trimethyl-3-[(2-methyl-5-phenylphenyl)methyl]fluorene;3,8-dibromo-1H-pyren-1-ylium
SMILESBrC1=c2ccc3ccc(Br)c4ccc(c2c34)[C+]=C1.Cc1ccc(-c2ccccc2)cc1Cc1cc2c(cc1C)C(C)(C)c1cccc(C3CCCCC3)c1-2.Cc1ccc(-c2ccccc2)cc1N(c1cc2c(cc1C)C(C)(C)c1cccc(C3CCCCC3)c1-2)c1ccc2ccc3c(N(c4cc(-c5ccccc5)ccc4C)c4cc5c(cc4C)C(C)(C)c4cccc(C6CCCCC6)c4-5)ccc4ccc1c2c43
InChIInChI=1S/C86H80N2.C36H38.C16H7Br2/c1-53-35-37-63(57-23-13-9-14-24-57)49-77(53)87(79-51-69-73(47-55(79)3)85(5,6)71-33-21-31-65(83(69)71)59-27-17-11-18-28-59)75-45-41-61-40-44-68-76(46-42-62-39-43-67(75)81(61)82(62)68)88(78-50-64(38-36-54(78)2)58-25-15-10-16-26-58)80-52-70-74(48-56(80)4)86(7,8)72-34-22-32-66(84(70)72)60-29-19-12-20-30-60;1-24-18-19-28(26-12-7-5-8-13-26)21-29(24)22-30-23-32-34(20-25(30)2)36(3,4)33-17-11-16-31(35(32)33)27-14-9-6-10-15-27;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h9-10,13-16,21-26,31-52,59-60H,11-12,17-20,27-30H2,1-8H3;5,7-8,11-13,16-21,23,27H,6,9-10,14-15,22H2,1-4H3;1-3,5-8H/q;;+1
InChIKeyABWFIQWAVBBIHQ-UHFFFAOYSA-N
XLogP39.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms142
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001971.34
LogP ≤ 539.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N,6-N-bis(5-cyclohexyl-2,9,9-trimethylfluoren-3-yl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;5-cyclohexyl-2,9,9-trimethyl-3-[(2-methyl-5-phenylphenyl)methyl]fluorene;3,8-dibromo-1H-pyren-1-ylium with MolForge

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Related Compounds

6-bromo-N,N-bis(2-methyl-5-phenylphenyl)pyren-1-amine
CID 156636259
2,9,9-trimethyl-3-[(2-methyl-5-phenylphenyl)methyl]-5-phenylfluorene
CID 159961045
N-tert-butyl-5-cyclohexyl-2,9,9-trimethyl-N-(2-methylphenyl)fluoren-3-amine
CID 156627501
1-N,6-N-bis(3-cyclohexylphenyl)-1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis(3-cyclopentylphenyl)-1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
CID 160775133
5-cyclohexyl-N-(4-dibenzofuran-2-ylphenyl)-9,9-dimethyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]fluoren-2-amine
CID 171741065
1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
CID 129062553
N-[4-(3-cyclohexylnaphthalen-2-yl)phenyl]-5,9,9-trimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 171740788
N-[1-(3-carbazol-9-ylphenyl)naphthalen-2-yl]-5-cyclohexyl-N-[4-(4-cyclohexylphenyl)phenyl]-9,9-dimethylfluoren-3-amine
CID 164774878
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-(9,9-dimethylfluoren-4-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 170293124
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-1-amine
CID 170303584
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-3-yl-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]aniline
CID 170302741
1-N,6-N-bis(2-tert-butyl-5-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(2-tert-butylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(2-cyclopentylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(2-ethylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(2-methyl-5-phenylphenyl)-1-N,6-N-bis(2-propan-2-ylphenyl)pyrene-1,6-diamine
CID 158294301

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(5-cyclohexyl-2,9,9-trimethylfluoren-3-yl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;5-cyclohexyl-2,9,9-trimethyl-3-[(2-methyl-5-phenylphenyl)methyl]fluorene;3,8-dibromo-1H-pyren-1-ylium?
The IUPAC name of 1-N,6-N-bis(5-cyclohexyl-2,9,9-trimethylfluoren-3-yl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;5-cyclohexyl-2,9,9-trimethyl-3-[(2-methyl-5-phenylphenyl)methyl]fluorene;3,8-dibromo-1H-pyren-1-ylium (CID 157065869) is 1-N,6-N-bis(5-cyclohexyl-2,9,9-trimethylfluoren-3-yl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;5-cyclohexyl-2,9,9-trimethyl-3-[(2-methyl-5-phenylphenyl)methyl]fluorene;3,8-dibromo-1H-pyren-1-ylium.
What is the SMILES notation for 1-N,6-N-bis(5-cyclohexyl-2,9,9-trimethylfluoren-3-yl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;5-cyclohexyl-2,9,9-trimethyl-3-[(2-methyl-5-phenylphenyl)methyl]fluorene;3,8-dibromo-1H-pyren-1-ylium?
The canonical SMILES for 1-N,6-N-bis(5-cyclohexyl-2,9,9-trimethylfluoren-3-yl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;5-cyclohexyl-2,9,9-trimethyl-3-[(2-methyl-5-phenylphenyl)methyl]fluorene;3,8-dibromo-1H-pyren-1-ylium is BrC1=c2ccc3ccc(Br)c4ccc(c2c34)[C+]=C1.Cc1ccc(-c2ccccc2)cc1Cc1cc2c(cc1C)C(C)(C)c1cccc(C3CCCCC3)c1-2.Cc1ccc(-c2ccccc2)cc1N(c1cc2c(cc1C)C(C)(C)c1cccc(C3CCCCC3)c1-2)c1ccc2ccc3c(N(c4cc(-c5ccccc5)ccc4C)c4cc5c(cc4C)C(C)(C)c4cccc(C6CCCCC6)c4-5)ccc4ccc1c2c43.
What is the InChIKey of 1-N,6-N-bis(5-cyclohexyl-2,9,9-trimethylfluoren-3-yl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;5-cyclohexyl-2,9,9-trimethyl-3-[(2-methyl-5-phenylphenyl)methyl]fluorene;3,8-dibromo-1H-pyren-1-ylium?
The InChIKey is ABWFIQWAVBBIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H80N2.C36H38.C16H7Br2/c1-53-35-37-63(57-23-13-9-14-24-57)49-77(53)87(79-51-69-73(47-55(79)3)85(5,6)71-33-21-31-65(83(69)71)59-27-17-11-18-28-59)75-45-41-61-40-44-68-76(46-42-62-39-43-67(75)81(61)82(62)68)88(78-50-64(38-36-54(78)2)58-25-15-10-16-26-58)80-52-70-74(48-56(80)4)86(7,8)72-34-22-32-66(84(70)72)60-29-19-12-20-30-60;1-24-18-19-28(26-12-7-5-8-13-26)21-29(24)22-30-23-32-34(20-25(30)2)36(3,4)33-17-11-16-31(35(32)33)27-14-9-6-10-15-27;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h9-10,13-16,21-26,31-52,59-60H,11-12,17-20,27-30H2,1-8H3;5,7-8,11-13,16-21,23,27H,6,9-10,14-15,22H2,1-4H3;1-3,5-8H/q;;+1.
What are the key properties of 1-N,6-N-bis(5-cyclohexyl-2,9,9-trimethylfluoren-3-yl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;5-cyclohexyl-2,9,9-trimethyl-3-[(2-methyl-5-phenylphenyl)methyl]fluorene;3,8-dibromo-1H-pyren-1-ylium?
1-N,6-N-bis(5-cyclohexyl-2,9,9-trimethylfluoren-3-yl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;5-cyclohexyl-2,9,9-trimethyl-3-[(2-methyl-5-phenylphenyl)methyl]fluorene;3,8-dibromo-1H-pyren-1-ylium has a molecular weight of 1971.34 g/mol, XLogP of 39.41, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis(5-cyclohexyl-2,9,9-trimethylfluoren-3-yl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;5-cyclohexyl-2,9,9-trimethyl-3-[(2-methyl-5-phenylphenyl)methyl]fluorene;3,8-dibromo-1H-pyren-1-ylium is sourced from PubChem (CID 157065869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).