1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;3,8-ditert-butyl-1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine

C174H140N4 — CID 159180255

IUPAC1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;3,8-ditert-butyl-1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
SMILESCc1cccc(N(c2cccc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2)c2cc(C(C)(C)C)c3ccc4c(N(c5cccc(C)c5)c5cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c5)cc(C(C)(C)C)c5ccc2c3c45)c1.Cc1cccc(N(c2cccc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2)c2cc(C(C)C)c3ccc4c(N(c5cccc(C)c5)c5cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c5)cc(C(C)C)c5ccc2c3c54)c1
InChIInChI=1S/C88H72N2.C86H68N2/c1-57-27-23-35-63(51-57)89(65-37-25-33-61(53-65)87(59-29-11-9-12-30-59)75-43-19-15-39-67(75)68-40-16-20-44-76(68)87)81-55-79(85(3,4)5)71-48-50-74-82(56-80(86(6,7)8)72-47-49-73(81)83(71)84(72)74)90(64-36-24-28-58(2)52-64)66-38-26-34-62(54-66)88(60-31-13-10-14-32-60)77-45-21-17-41-69(77)70-42-18-22-46-78(70)88;1-55(2)75-53-81(87(63-33-21-25-57(5)49-63)65-35-23-31-61(51-65)85(59-27-9-7-10-28-59)77-41-17-13-37-67(77)68-38-14-18-42-78(68)85)73-48-46-72-76(56(3)4)54-82(74-47-45-71(75)83(73)84(72)74)88(64-34-22-26-58(6)50-64)66-36-24-32-62(52-66)86(60-29-11-8-12-30-60)79-43-19-15-39-69(79)70-40-16-20-44-80(70)86/h9-56H,1-8H3;7-56H,1-6H3
InChIKeyKMUIMGYERAUCBE-UHFFFAOYSA-N
MW2287.06 g/mol
LogP46.58
Rot. Bonds22

About 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;3,8-ditert-butyl-1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine

1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;3,8-ditert-butyl-1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine (PubChem CID 159180255) has the molecular formula C174H140N4 and a molecular weight of 2287.06 g/mol. Its IUPAC name is 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;3,8-ditert-butyl-1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;3,8-ditert-butyl-1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
PubChem CID159180255
Molecular FormulaC174H140N4
Molecular Weight2287.06 g/mol
Exact Mass2285.11
IUPAC Name1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;3,8-ditert-butyl-1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
SMILESCc1cccc(N(c2cccc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2)c2cc(C(C)(C)C)c3ccc4c(N(c5cccc(C)c5)c5cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c5)cc(C(C)(C)C)c5ccc2c3c45)c1.Cc1cccc(N(c2cccc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2)c2cc(C(C)C)c3ccc4c(N(c5cccc(C)c5)c5cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c5)cc(C(C)C)c5ccc2c3c54)c1
InChIInChI=1S/C88H72N2.C86H68N2/c1-57-27-23-35-63(51-57)89(65-37-25-33-61(53-65)87(59-29-11-9-12-30-59)75-43-19-15-39-67(75)68-40-16-20-44-76(68)87)81-55-79(85(3,4)5)71-48-50-74-82(56-80(86(6,7)8)72-47-49-73(81)83(71)84(72)74)90(64-36-24-28-58(2)52-64)66-38-26-34-62(54-66)88(60-31-13-10-14-32-60)77-45-21-17-41-69(77)70-42-18-22-46-78(70)88;1-55(2)75-53-81(87(63-33-21-25-57(5)49-63)65-35-23-31-61(51-65)85(59-27-9-7-10-28-59)77-41-17-13-37-67(77)68-38-14-18-42-78(68)85)73-48-46-72-76(56(3)4)54-82(74-47-45-71(75)83(73)84(72)74)88(64-34-22-26-58(6)50-64)66-36-24-32-62(52-66)86(60-29-11-8-12-30-60)79-43-19-15-39-69(79)70-40-16-20-44-80(70)86/h9-56H,1-8H3;7-56H,1-6H3
InChIKeyKMUIMGYERAUCBE-UHFFFAOYSA-N
XLogP46.58
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms178
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002287.06
LogP ≤ 546.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;3,8-ditert-butyl-1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine with MolForge

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Related Compounds

1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 58233575
3,8-dicyclohexyl-1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 159411496
1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-1-N,6-N-bis(3-propan-2-ylphenyl)pyrene-1,6-diamine
CID 58233584
1-N,6-N-bis(3-methylphenyl)-6-N-[3-[[2-(2-methylphenyl)phenyl]-phenylmethyl]phenyl]-1-N-[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
CID 88958678
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 146497189
1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
CID 58233528
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 143848120
1-N,6-N-bis(2,6-dimethylphenyl)-3,8-diphenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-6-N-[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
CID 118333146
7-N,19-N-bis(2,6-dimethylphenyl)-7-N,19-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-7,19-diamine;7-N,19-N-bis(3-methylphenyl)-7-N,19-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-7,19-diamine;7-N,19-N-diphenyl-7-N,19-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-7,19-diamine
CID 162086715
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118930038
2-methyl-N-[9-(3-methylphenyl)-9-phenylfluoren-2-yl]-N-phenyl-9,9'-spirobi[fluorene]-2'-amine
CID 177067341
1-N,1-N-bis(3,5-dimethylphenyl)-6-N,6-N-bis[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
CID 126743874

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;3,8-ditert-butyl-1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;3,8-ditert-butyl-1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine (CID 159180255) is 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;3,8-ditert-butyl-1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;3,8-ditert-butyl-1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;3,8-ditert-butyl-1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine is Cc1cccc(N(c2cccc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2)c2cc(C(C)(C)C)c3ccc4c(N(c5cccc(C)c5)c5cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c5)cc(C(C)(C)C)c5ccc2c3c45)c1.Cc1cccc(N(c2cccc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2)c2cc(C(C)C)c3ccc4c(N(c5cccc(C)c5)c5cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c5)cc(C(C)C)c5ccc2c3c54)c1.
What is the InChIKey of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;3,8-ditert-butyl-1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?
The InChIKey is KMUIMGYERAUCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H72N2.C86H68N2/c1-57-27-23-35-63(51-57)89(65-37-25-33-61(53-65)87(59-29-11-9-12-30-59)75-43-19-15-39-67(75)68-40-16-20-44-76(68)87)81-55-79(85(3,4)5)71-48-50-74-82(56-80(86(6,7)8)72-47-49-73(81)83(71)84(72)74)90(64-36-24-28-58(2)52-64)66-38-26-34-62(54-66)88(60-31-13-10-14-32-60)77-45-21-17-41-69(77)70-42-18-22-46-78(70)88;1-55(2)75-53-81(87(63-33-21-25-57(5)49-63)65-35-23-31-61(51-65)85(59-27-9-7-10-28-59)77-41-17-13-37-67(77)68-38-14-18-42-78(68)85)73-48-46-72-76(56(3)4)54-82(74-47-45-71(75)83(73)84(72)74)88(64-34-22-26-58(6)50-64)66-36-24-32-62(52-66)86(60-29-11-8-12-30-60)79-43-19-15-39-69(79)70-40-16-20-44-80(70)86/h9-56H,1-8H3;7-56H,1-6H3.
What are the key properties of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;3,8-ditert-butyl-1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;3,8-ditert-butyl-1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine has a molecular weight of 2287.06 g/mol, XLogP of 46.58, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;3,8-ditert-butyl-1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine is sourced from PubChem (CID 159180255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).