2-N,7-N-bis[2-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine

C80H88F4N2 — CID 154592904

IUPAC2-N,7-N-bis[2-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine
SMILESCCCCCCCCc1c(CCCCCCCC)c2cc(N(c3ccccc3)c3ccccc3-c3ccc4c(c3)C(C)(C)C(F)(F)C4(C)C)ccc2c2ccc(N(c3ccccc3)c3ccccc3-c3ccc4c(c3)C(C)(C)C(F)(F)C4(C)C)cc12
InChIInChI=1S/C80H88F4N2/c1-11-13-15-17-19-27-39-63-64(40-28-20-18-16-14-12-2)68-54-60(86(58-35-25-22-26-36-58)74-42-32-30-38-62(74)56-44-50-70-72(52-56)78(9,10)80(83,84)76(70,5)6)46-48-66(68)65-47-45-59(53-67(63)65)85(57-33-23-21-24-34-57)73-41-31-29-37-61(73)55-43-49-69-71(51-55)77(7,8)79(81,82)75(69,3)4/h21-26,29-38,41-54H,11-20,27-28,39-40H2,1-10H3
InChIKeyZFHDOMBQLILVEM-UHFFFAOYSA-N
MW1153.59 g/mol
LogP24.48
Rot. Bonds22

About 2-N,7-N-bis[2-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine

2-N,7-N-bis[2-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine (PubChem CID 154592904) has the molecular formula C80H88F4N2 and a molecular weight of 1153.59 g/mol. Its IUPAC name is 2-N,7-N-bis[2-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis[2-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine
PubChem CID154592904
Molecular FormulaC80H88F4N2
Molecular Weight1153.59 g/mol
Exact Mass1152.69
IUPAC Name2-N,7-N-bis[2-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine
SMILESCCCCCCCCc1c(CCCCCCCC)c2cc(N(c3ccccc3)c3ccccc3-c3ccc4c(c3)C(C)(C)C(F)(F)C4(C)C)ccc2c2ccc(N(c3ccccc3)c3ccccc3-c3ccc4c(c3)C(C)(C)C(F)(F)C4(C)C)cc12
InChIInChI=1S/C80H88F4N2/c1-11-13-15-17-19-27-39-63-64(40-28-20-18-16-14-12-2)68-54-60(86(58-35-25-22-26-36-58)74-42-32-30-38-62(74)56-44-50-70-72(52-56)78(9,10)80(83,84)76(70,5)6)46-48-66(68)65-47-45-59(53-67(63)65)85(57-33-23-21-24-34-57)73-41-31-29-37-61(73)55-43-49-69-71(51-55)77(7,8)79(81,82)75(69,3)4/h21-26,29-38,41-54H,11-20,27-28,39-40H2,1-10H3
InChIKeyZFHDOMBQLILVEM-UHFFFAOYSA-N
XLogP24.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001153.59
LogP ≤ 524.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N,7-N-bis[2-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine
CID 154592837
2,5-bis(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-N,N-diphenylaniline
CID 142500552
2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine
CID 87307828
2-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylaniline
CID 154592827
N-phenyl-N-[3-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-2-triphenylen-2-ylaniline
CID 176764742
N-phenyl-N-[2-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-2-triphenylen-2-ylaniline
CID 176764727
N,N-bis(4-bromophenyl)-3-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)aniline
CID 142500772
N-phenyl-N-[3-(3-phenylphenyl)phenyl]-2-(9,9,10,10-tetramethylphenanthren-2-yl)aniline
CID 176764801
9,9-dimethyl-7-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-7-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-7-(2-phenylphenyl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 159012836
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline
CID 167324461
3-(1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N,N-diphenylaniline
CID 142500857
N,N-bis(3-phenylphenyl)-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)aniline
CID 167260382

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis[2-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine?
The IUPAC name of 2-N,7-N-bis[2-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine (CID 154592904) is 2-N,7-N-bis[2-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis[2-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis[2-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine is CCCCCCCCc1c(CCCCCCCC)c2cc(N(c3ccccc3)c3ccccc3-c3ccc4c(c3)C(C)(C)C(F)(F)C4(C)C)ccc2c2ccc(N(c3ccccc3)c3ccccc3-c3ccc4c(c3)C(C)(C)C(F)(F)C4(C)C)cc12.
What is the InChIKey of 2-N,7-N-bis[2-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine?
The InChIKey is ZFHDOMBQLILVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H88F4N2/c1-11-13-15-17-19-27-39-63-64(40-28-20-18-16-14-12-2)68-54-60(86(58-35-25-22-26-36-58)74-42-32-30-38-62(74)56-44-50-70-72(52-56)78(9,10)80(83,84)76(70,5)6)46-48-66(68)65-47-45-59(53-67(63)65)85(57-33-23-21-24-34-57)73-41-31-29-37-61(73)55-43-49-69-71(51-55)77(7,8)79(81,82)75(69,3)4/h21-26,29-38,41-54H,11-20,27-28,39-40H2,1-10H3.
What are the key properties of 2-N,7-N-bis[2-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine?
2-N,7-N-bis[2-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine has a molecular weight of 1153.59 g/mol, XLogP of 24.48, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis[2-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine is sourced from PubChem (CID 154592904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).