1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[2-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine

C74H60F6N2 — CID 59358105

IUPAC1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[2-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
SMILESCc1cccc(C)c1-c1ccc(N(C2=C3C=CC4=C5C(=CC=C(C=C2)C35)C(N(c2ccc(-c3c(C)cccc3C)cc2-c2c(C)cccc2C)c2ccccc2C(F)(F)F)C=C4)c2ccccc2C(F)(F)F)c(-c2c(C)cccc2C)c1
InChIInChI=1S/C74H60F6N2/c1-43-17-13-18-44(2)67(43)53-33-39-63(57(41-53)69-47(5)21-15-22-48(69)6)81(65-27-11-9-25-59(65)73(75,76)77)61-37-31-51-30-36-56-62(38-32-52-29-35-55(61)71(51)72(52)56)82(66-28-12-10-26-60(66)74(78,79)80)64-40-34-54(68-45(3)19-14-20-46(68)4)42-58(64)70-49(7)23-16-24-50(70)8/h9-42,61,72H,1-8H3
InChIKeyBWKKWIIABXYQKR-UHFFFAOYSA-N
MW1091.30 g/mol
LogP20.95
Rot. Bonds10

About 1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[2-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine

1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[2-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine (PubChem CID 59358105) has the molecular formula C74H60F6N2 and a molecular weight of 1091.30 g/mol. Its IUPAC name is 1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[2-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[2-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
PubChem CID59358105
Molecular FormulaC74H60F6N2
Molecular Weight1091.30 g/mol
Exact Mass1090.47
IUPAC Name1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[2-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
SMILESCc1cccc(C)c1-c1ccc(N(C2=C3C=CC4=C5C(=CC=C(C=C2)C35)C(N(c2ccc(-c3c(C)cccc3C)cc2-c2c(C)cccc2C)c2ccccc2C(F)(F)F)C=C4)c2ccccc2C(F)(F)F)c(-c2c(C)cccc2C)c1
InChIInChI=1S/C74H60F6N2/c1-43-17-13-18-44(2)67(43)53-33-39-63(57(41-53)69-47(5)21-15-22-48(69)6)81(65-27-11-9-25-59(65)73(75,76)77)61-37-31-51-30-36-56-62(38-32-52-29-35-55(61)71(51)72(52)56)82(66-28-12-10-26-60(66)74(78,79)80)64-40-34-54(68-45(3)19-14-20-46(68)4)42-58(64)70-49(7)23-16-24-50(70)8/h9-42,61,72H,1-8H3
InChIKeyBWKKWIIABXYQKR-UHFFFAOYSA-N
XLogP20.95
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.30
LogP ≤ 520.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[2-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[2-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine (CID 59358105) is 1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[2-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[2-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[2-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine is Cc1cccc(C)c1-c1ccc(N(C2=C3C=CC4=C5C(=CC=C(C=C2)C35)C(N(c2ccc(-c3c(C)cccc3C)cc2-c2c(C)cccc2C)c2ccccc2C(F)(F)F)C=C4)c2ccccc2C(F)(F)F)c(-c2c(C)cccc2C)c1.
What is the InChIKey of 1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[2-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine?
The InChIKey is BWKKWIIABXYQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H60F6N2/c1-43-17-13-18-44(2)67(43)53-33-39-63(57(41-53)69-47(5)21-15-22-48(69)6)81(65-27-11-9-25-59(65)73(75,76)77)61-37-31-51-30-36-56-62(38-32-52-29-35-55(61)71(51)72(52)56)82(66-28-12-10-26-60(66)74(78,79)80)64-40-34-54(68-45(3)19-14-20-46(68)4)42-58(64)70-49(7)23-16-24-50(70)8/h9-42,61,72H,1-8H3.
What are the key properties of 1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[2-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine?
1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[2-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine has a molecular weight of 1091.30 g/mol, XLogP of 20.95, 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-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[2-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine is sourced from PubChem (CID 59358105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).