1-N,1-N-bis(3,5-dimethylphenyl)-6-N,6-N-bis[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine

C82H60N2 — CID 126743874

IUPAC1-N,1-N-bis(3,5-dimethylphenyl)-6-N,6-N-bis[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
SMILESCc1cc(C)cc(N(c2cc(C)cc(C)c2)c2ccc3ccc4c(N(c5ccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)cc5)c5ccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)cc5)ccc5ccc2c3c54)c1
InChIInChI=1S/C82H60N2/c1-53-47-54(2)50-65(49-53)84(66-51-55(3)48-56(4)52-66)78-46-34-58-31-43-71-77(45-33-57-32-44-72(78)80(58)79(57)71)83(63-39-35-61(36-40-63)81(59-19-7-5-8-20-59)73-27-15-11-23-67(73)68-24-12-16-28-74(68)81)64-41-37-62(38-42-64)82(60-21-9-6-10-22-60)75-29-17-13-25-69(75)70-26-14-18-30-76(70)82/h5-52H,1-4H3
InChIKeyMZYJTPCELKIJDE-UHFFFAOYSA-N
MW1073.40 g/mol
LogP21.48
Rot. Bonds10

About 1-N,1-N-bis(3,5-dimethylphenyl)-6-N,6-N-bis[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine

1-N,1-N-bis(3,5-dimethylphenyl)-6-N,6-N-bis[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine (PubChem CID 126743874) has the molecular formula C82H60N2 and a molecular weight of 1073.40 g/mol. Its IUPAC name is 1-N,1-N-bis(3,5-dimethylphenyl)-6-N,6-N-bis[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,1-N-bis(3,5-dimethylphenyl)-6-N,6-N-bis[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
PubChem CID126743874
Molecular FormulaC82H60N2
Molecular Weight1073.40 g/mol
Exact Mass1072.48
IUPAC Name1-N,1-N-bis(3,5-dimethylphenyl)-6-N,6-N-bis[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
SMILESCc1cc(C)cc(N(c2cc(C)cc(C)c2)c2ccc3ccc4c(N(c5ccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)cc5)c5ccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)cc5)ccc5ccc2c3c54)c1
InChIInChI=1S/C82H60N2/c1-53-47-54(2)50-65(49-53)84(66-51-55(3)48-56(4)52-66)78-46-34-58-31-43-71-77(45-33-57-32-44-72(78)80(58)79(57)71)83(63-39-35-61(36-40-63)81(59-19-7-5-8-20-59)73-27-15-11-23-67(73)68-24-12-16-28-74(68)81)64-41-37-62(38-42-64)82(60-21-9-6-10-22-60)75-29-17-13-25-69(75)70-26-14-18-30-76(70)82/h5-52H,1-4H3
InChIKeyMZYJTPCELKIJDE-UHFFFAOYSA-N
XLogP21.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.40
LogP ≤ 521.48
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

N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]pyren-1-amine
CID 58233592
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(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
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-diphenyl-1-N,6-N-bis[4-(9-phenylfluoren-9-yl)-2,6-dipropylphenyl]pyrene-1,6-diamine
CID 118333123
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-diphenyl-1-N,6-N-bis[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine;9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 159641175
1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58322160
N-(9,9-diphenylfluoren-2-yl)-N-[4-(4-phenylphenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167412464
9,9-diphenyl-N,N-bis[4-(9-phenylfluoren-9-yl)phenyl]fluoren-3-amine
CID 121464369
N-(4-methylphenyl)-9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]fluoren-2-amine
CID 121381203
N-(2-methyl-4-phenylphenyl)-9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]fluoren-2-amine
CID 121381269

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-bis(3,5-dimethylphenyl)-6-N,6-N-bis[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?
The IUPAC name of 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) is 1-N,1-N-bis(3,5-dimethylphenyl)-6-N,6-N-bis[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine.
What is the SMILES notation for 1-N,1-N-bis(3,5-dimethylphenyl)-6-N,6-N-bis[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?
The canonical SMILES for 1-N,1-N-bis(3,5-dimethylphenyl)-6-N,6-N-bis[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine is Cc1cc(C)cc(N(c2cc(C)cc(C)c2)c2ccc3ccc4c(N(c5ccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)cc5)c5ccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)cc5)ccc5ccc2c3c54)c1.
What is the InChIKey of 1-N,1-N-bis(3,5-dimethylphenyl)-6-N,6-N-bis[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?
The InChIKey is MZYJTPCELKIJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H60N2/c1-53-47-54(2)50-65(49-53)84(66-51-55(3)48-56(4)52-66)78-46-34-58-31-43-71-77(45-33-57-32-44-72(78)80(58)79(57)71)83(63-39-35-61(36-40-63)81(59-19-7-5-8-20-59)73-27-15-11-23-67(73)68-24-12-16-28-74(68)81)64-41-37-62(38-42-64)82(60-21-9-6-10-22-60)75-29-17-13-25-69(75)70-26-14-18-30-76(70)82/h5-52H,1-4H3.
What are the key properties of 1-N,1-N-bis(3,5-dimethylphenyl)-6-N,6-N-bis[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?
1-N,1-N-bis(3,5-dimethylphenyl)-6-N,6-N-bis[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine has a molecular weight of 1073.40 g/mol, XLogP of 21.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-bis(3,5-dimethylphenyl)-6-N,6-N-bis[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine is sourced from PubChem (CID 126743874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).