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

C94H68N2 — CID 118333146

IUPAC1-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
SMILESCc1cccc(C)c1N(c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1)c1cc(-c2ccccc2)c2ccc3c(N(c4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)c4c(C)cccc4C)cc(-c4ccccc4)c4ccc1c2c43
InChIInChI=1S/C94H68N2/c1-61-28-25-29-62(2)91(61)95(71-52-50-69(51-53-71)93(67-36-13-7-14-37-67)83-46-21-17-42-73(83)74-43-18-22-47-84(74)93)87-59-81(65-32-9-5-10-33-65)77-55-57-80-88(60-82(66-34-11-6-12-35-66)78-54-56-79(87)89(77)90(78)80)96(92-63(3)30-26-31-64(92)4)72-41-27-40-70(58-72)94(68-38-15-8-16-39-68)85-48-23-19-44-75(85)76-45-20-24-49-86(76)94/h5-60H,1-4H3
InChIKeyHAFCZTCHFNTMJZ-UHFFFAOYSA-N
MW1225.59 g/mol
LogP24.82
Rot. Bonds12

About 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

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 (PubChem CID 118333146) 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-dimethylphenyl)-3,8-diphenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-6-N-[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine.

Molecular Properties

Compound Name1-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
PubChem CID118333146
Molecular FormulaC94H68N2
Molecular Weight1225.59 g/mol
Exact Mass1224.54
IUPAC Name1-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
SMILESCc1cccc(C)c1N(c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1)c1cc(-c2ccccc2)c2ccc3c(N(c4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)c4c(C)cccc4C)cc(-c4ccccc4)c4ccc1c2c43
InChIInChI=1S/C94H68N2/c1-61-28-25-29-62(2)91(61)95(71-52-50-69(51-53-71)93(67-36-13-7-14-37-67)83-46-21-17-42-73(83)74-43-18-22-47-84(74)93)87-59-81(65-32-9-5-10-33-65)77-55-57-80-88(60-82(66-34-11-6-12-35-66)78-54-56-79(87)89(77)90(78)80)96(92-63(3)30-26-31-64(92)4)72-41-27-40-70(58-72)94(68-38-15-8-16-39-68)85-48-23-19-44-75(85)76-45-20-24-49-86(76)94/h5-60H,1-4H3
InChIKeyHAFCZTCHFNTMJZ-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'}

Analyze 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 with MolForge

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Related Compounds

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
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-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-phenyl-3-(9-phenylfluoren-9-yl)-N-(4-phenylphenyl)aniline
CID 59601209
1-N,6-N-bis(9,9-dimethylfluoren-2-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58322989
9-N,10-N-diphenyl-10-N-[3-(9-phenylfluoren-9-yl)phenyl]-9-N-[3-[2-(2-phenylphenyl)phenyl]phenyl]anthracene-9,10-diamine
CID 129026222
9,9-diphenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(2-phenylphenyl)fluoren-2-amine
CID 121464349
1-N,3-N-diphenyl-1-N,3-N-bis[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine
CID 138519596
1-N,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine
CID 129063005
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
N-(2,6-dimethyl-4-phenylphenyl)-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118298346
5-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9-amine
CID 176808325

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1N(c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1)c1cc(-c2ccccc2)c2ccc3c(N(c4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)c4c(C)cccc4C)cc(-c4ccccc4)c4ccc1c2c43.
What is the InChIKey of 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?
The InChIKey is HAFCZTCHFNTMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H68N2/c1-61-28-25-29-62(2)91(61)95(71-52-50-69(51-53-71)93(67-36-13-7-14-37-67)83-46-21-17-42-73(83)74-43-18-22-47-84(74)93)87-59-81(65-32-9-5-10-33-65)77-55-57-80-88(60-82(66-34-11-6-12-35-66)78-54-56-79(87)89(77)90(78)80)96(92-63(3)30-26-31-64(92)4)72-41-27-40-70(58-72)94(68-38-15-8-16-39-68)85-48-23-19-44-75(85)76-45-20-24-49-86(76)94/h5-60H,1-4H3.
What are the key properties of 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?
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 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-dimethylphenyl)-3,8-diphenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-6-N-[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine is sourced from PubChem (CID 118333146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).