1-N,6-N-bis[2,6-dimethyl-4-(9-phenylfluoren-9-yl)phenyl]-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine

C94H68N2 — CID 118333129

IUPAC1-N,6-N-bis[2,6-dimethyl-4-(9-phenylfluoren-9-yl)phenyl]-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
SMILESCc1cc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc(C)c1N(c1ccccc1)c1cc(-c2ccccc2)c2ccc3c(N(c4ccccc4)c4c(C)cc(C5(c6ccccc6)c6ccccc6-c6ccccc65)cc4C)cc(-c4ccccc4)c4ccc1c2c43
InChIInChI=1S/C94H68N2/c1-61-55-69(93(67-35-15-7-16-36-67)83-47-27-23-43-73(83)74-44-24-28-48-84(74)93)56-62(2)91(61)95(71-39-19-9-20-40-71)87-59-81(65-31-11-5-12-32-65)77-52-54-80-88(60-82(66-33-13-6-14-34-66)78-51-53-79(87)89(77)90(78)80)96(72-41-21-10-22-42-72)92-63(3)57-70(58-64(92)4)94(68-37-17-8-18-38-68)85-49-29-25-45-75(85)76-46-26-30-50-86(76)94/h5-60H,1-4H3
InChIKeyCSSLPIYRCLGYNK-UHFFFAOYSA-N
MW1225.59 g/mol
LogP24.82
Rot. Bonds12

About 1-N,6-N-bis[2,6-dimethyl-4-(9-phenylfluoren-9-yl)phenyl]-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine

1-N,6-N-bis[2,6-dimethyl-4-(9-phenylfluoren-9-yl)phenyl]-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine (PubChem CID 118333129) has the molecular formula C94H68N2 and a molecular weight of 1225.59 g/mol. Its IUPAC name is 1-N,6-N-bis[2,6-dimethyl-4-(9-phenylfluoren-9-yl)phenyl]-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[2,6-dimethyl-4-(9-phenylfluoren-9-yl)phenyl]-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
PubChem CID118333129
Molecular FormulaC94H68N2
Molecular Weight1225.59 g/mol
Exact Mass1224.54
IUPAC Name1-N,6-N-bis[2,6-dimethyl-4-(9-phenylfluoren-9-yl)phenyl]-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
SMILESCc1cc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc(C)c1N(c1ccccc1)c1cc(-c2ccccc2)c2ccc3c(N(c4ccccc4)c4c(C)cc(C5(c6ccccc6)c6ccccc6-c6ccccc65)cc4C)cc(-c4ccccc4)c4ccc1c2c43
InChIInChI=1S/C94H68N2/c1-61-55-69(93(67-35-15-7-16-36-67)83-47-27-23-43-73(83)74-44-24-28-48-84(74)93)56-62(2)91(61)95(71-39-19-9-20-40-71)87-59-81(65-31-11-5-12-32-65)77-52-54-80-88(60-82(66-33-13-6-14-34-66)78-51-53-79(87)89(77)90(78)80)96(72-41-21-10-22-42-72)92-63(3)57-70(58-64(92)4)94(68-37-17-8-18-38-68)85-49-29-25-45-75(85)76-46-26-30-50-86(76)94/h5-60H,1-4H3
InChIKeyCSSLPIYRCLGYNK-UHFFFAOYSA-N
XLogP24.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.59
LogP ≤ 524.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
1-N,6-N-bis(9,9-dimethylfluoren-2-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58322989
1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323056
1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylfluoren-9-yl)-2,6-dipropylphenyl]pyrene-1,6-diamine
CID 118333123
N-(2,6-dimethyl-4-phenylphenyl)-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118298346
N-(2,6-dimethyl-4-phenylphenyl)-9,9-diphenyl-N-(4-phenylphenyl)fluoren-4-amine
CID 118193667
4-[4-[4-(9,9-diphenylfluoren-2-yl)-N-(2-methylphenyl)anilino]-3,5-dimethylphenyl]-N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2,6-dimethyl-N-(2-methylphenyl)aniline
CID 121322897
1-N,3-N-diphenyl-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 130266146
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
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
N,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
CID 118516667
1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
CID 58233528

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[2,6-dimethyl-4-(9-phenylfluoren-9-yl)phenyl]-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[2,6-dimethyl-4-(9-phenylfluoren-9-yl)phenyl]-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine (CID 118333129) is 1-N,6-N-bis[2,6-dimethyl-4-(9-phenylfluoren-9-yl)phenyl]-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[2,6-dimethyl-4-(9-phenylfluoren-9-yl)phenyl]-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[2,6-dimethyl-4-(9-phenylfluoren-9-yl)phenyl]-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine is Cc1cc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc(C)c1N(c1ccccc1)c1cc(-c2ccccc2)c2ccc3c(N(c4ccccc4)c4c(C)cc(C5(c6ccccc6)c6ccccc6-c6ccccc65)cc4C)cc(-c4ccccc4)c4ccc1c2c43.
What is the InChIKey of 1-N,6-N-bis[2,6-dimethyl-4-(9-phenylfluoren-9-yl)phenyl]-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine?
The InChIKey is CSSLPIYRCLGYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H68N2/c1-61-55-69(93(67-35-15-7-16-36-67)83-47-27-23-43-73(83)74-44-24-28-48-84(74)93)56-62(2)91(61)95(71-39-19-9-20-40-71)87-59-81(65-31-11-5-12-32-65)77-52-54-80-88(60-82(66-33-13-6-14-34-66)78-51-53-79(87)89(77)90(78)80)96(72-41-21-10-22-42-72)92-63(3)57-70(58-64(92)4)94(68-37-17-8-18-38-68)85-49-29-25-45-75(85)76-46-26-30-50-86(76)94/h5-60H,1-4H3.
What are the key properties of 1-N,6-N-bis[2,6-dimethyl-4-(9-phenylfluoren-9-yl)phenyl]-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine?
1-N,6-N-bis[2,6-dimethyl-4-(9-phenylfluoren-9-yl)phenyl]-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine has a molecular weight of 1225.59 g/mol, XLogP of 24.82, 12 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[2,6-dimethyl-4-(9-phenylfluoren-9-yl)phenyl]-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine is sourced from PubChem (CID 118333129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).