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

C78H52N2 — CID 58233528

IUPAC1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
SMILESc1ccc(N(c2cccc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2)c2ccc3ccc4c(N(c5ccccc5)c5cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C78H52N2/c1-5-23-55(24-6-1)77(69-39-17-13-35-63(69)64-36-14-18-40-70(64)77)57-27-21-33-61(51-57)79(59-29-9-3-10-30-59)73-49-45-53-44-48-68-74(50-46-54-43-47-67(73)75(53)76(54)68)80(60-31-11-4-12-32-60)62-34-22-28-58(52-62)78(56-25-7-2-8-26-56)71-41-19-15-37-65(71)66-38-16-20-42-72(66)78/h1-52H
InChIKeyQMUWZPAIRQVILN-UHFFFAOYSA-N
MW1017.29 g/mol
LogP20.25
Rot. Bonds10

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

1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine (PubChem CID 58233528) has the molecular formula C78H52N2 and a molecular weight of 1017.29 g/mol. Its IUPAC name is 1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
PubChem CID58233528
Molecular FormulaC78H52N2
Molecular Weight1017.29 g/mol
Exact Mass1016.41
IUPAC Name1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
SMILESc1ccc(N(c2cccc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2)c2ccc3ccc4c(N(c5ccccc5)c5cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C78H52N2/c1-5-23-55(24-6-1)77(69-39-17-13-35-63(69)64-36-14-18-40-70(64)77)57-27-21-33-61(51-57)79(59-29-9-3-10-30-59)73-49-45-53-44-48-68-74(50-46-54-43-47-67(73)75(53)76(54)68)80(60-31-11-4-12-32-60)62-34-22-28-58(52-62)78(56-25-7-2-8-26-56)71-41-19-15-37-65(71)66-38-16-20-42-72(66)78/h1-52H
InChIKeyQMUWZPAIRQVILN-UHFFFAOYSA-N
XLogP20.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.29
LogP ≤ 520.25
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-bis[3-(9-phenylfluoren-9-yl)phenyl]-1-N,6-N-bis(3-propan-2-ylphenyl)pyrene-1,6-diamine
CID 58233584
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
N-phenyl-3-(9-phenylfluoren-9-yl)-N-(4-phenylphenyl)aniline
CID 59601209
1-N,3-N-diphenyl-1-N,3-N-bis[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine
CID 138519596
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
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-(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
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
4-N-(9,9-diphenylfluoren-3-yl)-1-N-phenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-4-N-[2-(4-phenylphenyl)phenyl]benzene-1,4-diamine
CID 155096728
N-(4-naphthalen-1-ylphenyl)-N-[3-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]naphthalen-1-amine
CID 129230919
1-N-(9,9-diphenylfluoren-3-yl)-3-N-[3-(9-phenylfluoren-9-yl)phenyl]-3-N-(2-phenylphenyl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 155096776

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine (CID 58233528) is 1-N,6-N-diphenyl-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-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine is c1ccc(N(c2cccc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2)c2ccc3ccc4c(N(c5ccccc5)c5cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?
The InChIKey is QMUWZPAIRQVILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H52N2/c1-5-23-55(24-6-1)77(69-39-17-13-35-63(69)64-36-14-18-40-70(64)77)57-27-21-33-61(51-57)79(59-29-9-3-10-30-59)73-49-45-53-44-48-68-74(50-46-54-43-47-67(73)75(53)76(54)68)80(60-31-11-4-12-32-60)62-34-22-28-58(52-62)78(56-25-7-2-8-26-56)71-41-19-15-37-65(71)66-38-16-20-42-72(66)78/h1-52H.
What are the key properties of 1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?
1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine has a molecular weight of 1017.29 g/mol, XLogP of 20.25, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine is sourced from PubChem (CID 58233528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).