9-(1-aminooctyl)-2-N,7-N-bis[4-(butylamino)phenyl]-2-N,7-N-bis(4-tert-butylphenyl)-9-N-octylfluorene-2,7,9-triamine

C69H96N6 — CID 134368537

IUPAC9-(1-aminooctyl)-2-N,7-N-bis[4-(butylamino)phenyl]-2-N,7-N-bis(4-tert-butylphenyl)-9-N-octylfluorene-2,7,9-triamine
SMILESCCCCCCCCNC1(C(N)CCCCCCC)c2cc(N(c3ccc(NCCCC)cc3)c3ccc(C(C)(C)C)cc3)ccc2-c2ccc(N(c3ccc(NCCCC)cc3)c3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C69H96N6/c1-11-15-19-21-23-25-49-73-69(66(70)26-24-22-20-16-12-2)64-50-60(74(56-35-27-52(28-36-56)67(5,6)7)58-39-31-54(32-40-58)71-47-17-13-3)43-45-62(64)63-46-44-61(51-65(63)69)75(57-37-29-53(30-38-57)68(8,9)10)59-41-33-55(34-42-59)72-48-18-14-4/h27-46,50-51,66,71-73H,11-26,47-49,70H2,1-10H3
InChIKeyQBGMYOKOUSYHJX-UHFFFAOYSA-N
MW1009.57 g/mol
LogP19.51
Rot. Bonds29

About 9-(1-aminooctyl)-2-N,7-N-bis[4-(butylamino)phenyl]-2-N,7-N-bis(4-tert-butylphenyl)-9-N-octylfluorene-2,7,9-triamine

9-(1-aminooctyl)-2-N,7-N-bis[4-(butylamino)phenyl]-2-N,7-N-bis(4-tert-butylphenyl)-9-N-octylfluorene-2,7,9-triamine (PubChem CID 134368537) has the molecular formula C69H96N6 and a molecular weight of 1009.57 g/mol. Its IUPAC name is 9-(1-aminooctyl)-2-N,7-N-bis[4-(butylamino)phenyl]-2-N,7-N-bis(4-tert-butylphenyl)-9-N-octylfluorene-2,7,9-triamine.

Molecular Properties

Compound Name9-(1-aminooctyl)-2-N,7-N-bis[4-(butylamino)phenyl]-2-N,7-N-bis(4-tert-butylphenyl)-9-N-octylfluorene-2,7,9-triamine
PubChem CID134368537
Molecular FormulaC69H96N6
Molecular Weight1009.57 g/mol
Exact Mass1008.77
IUPAC Name9-(1-aminooctyl)-2-N,7-N-bis[4-(butylamino)phenyl]-2-N,7-N-bis(4-tert-butylphenyl)-9-N-octylfluorene-2,7,9-triamine
SMILESCCCCCCCCNC1(C(N)CCCCCCC)c2cc(N(c3ccc(NCCCC)cc3)c3ccc(C(C)(C)C)cc3)ccc2-c2ccc(N(c3ccc(NCCCC)cc3)c3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C69H96N6/c1-11-15-19-21-23-25-49-73-69(66(70)26-24-22-20-16-12-2)64-50-60(74(56-35-27-52(28-36-56)67(5,6)7)58-39-31-54(32-40-58)71-47-17-13-3)43-45-62(64)63-46-44-61(51-65(63)69)75(57-37-29-53(30-38-57)68(8,9)10)59-41-33-55(34-42-59)72-48-18-14-4/h27-46,50-51,66,71-73H,11-26,47-49,70H2,1-10H3
InChIKeyQBGMYOKOUSYHJX-UHFFFAOYSA-N
XLogP19.51
TPSA68.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.57
LogP ≤ 519.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-(1-aminooctyl)-2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9-N-octylfluorene-2,7,9-triamine
CID 147377581
9-(1-aminobutyl)-N-butylfluoren-9-amine
CID 134185672
N-decyl-4-(trifluoromethyl)aniline
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1-(4-tert-butylphenyl)decan-1-amine
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1-(4-tert-butylphenyl)heptan-1-amine
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6-N-butyl-4-N-(4-tert-butylphenyl)pyrimidine-4,6-diamine
CID 112855172
(1S)-1-(4-tert-butylphenyl)hexan-1-amine
CID 28979853
1-N-butyl-4-N,4-N-dimethylbenzene-1,4-diamine
CID 18322589
N-octyl-4-octylsulfanylaniline;hydrochloride
CID 45049675
4-tert-butyl-N-octan-2-ylaniline
CID 43129735
N-decyl-4-(10,10-difluorodecoxy)aniline
CID 151807579
2-N',7-N'-bis(4-bromophenyl)-2,7-ditert-butyl-2-N',7-N'-bis(4-tert-butylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
CID 59718361

Frequently Asked Questions

What is the IUPAC name of 9-(1-aminooctyl)-2-N,7-N-bis[4-(butylamino)phenyl]-2-N,7-N-bis(4-tert-butylphenyl)-9-N-octylfluorene-2,7,9-triamine?
The IUPAC name of 9-(1-aminooctyl)-2-N,7-N-bis[4-(butylamino)phenyl]-2-N,7-N-bis(4-tert-butylphenyl)-9-N-octylfluorene-2,7,9-triamine (CID 134368537) is 9-(1-aminooctyl)-2-N,7-N-bis[4-(butylamino)phenyl]-2-N,7-N-bis(4-tert-butylphenyl)-9-N-octylfluorene-2,7,9-triamine.
What is the SMILES notation for 9-(1-aminooctyl)-2-N,7-N-bis[4-(butylamino)phenyl]-2-N,7-N-bis(4-tert-butylphenyl)-9-N-octylfluorene-2,7,9-triamine?
The canonical SMILES for 9-(1-aminooctyl)-2-N,7-N-bis[4-(butylamino)phenyl]-2-N,7-N-bis(4-tert-butylphenyl)-9-N-octylfluorene-2,7,9-triamine is CCCCCCCCNC1(C(N)CCCCCCC)c2cc(N(c3ccc(NCCCC)cc3)c3ccc(C(C)(C)C)cc3)ccc2-c2ccc(N(c3ccc(NCCCC)cc3)c3ccc(C(C)(C)C)cc3)cc21.
What is the InChIKey of 9-(1-aminooctyl)-2-N,7-N-bis[4-(butylamino)phenyl]-2-N,7-N-bis(4-tert-butylphenyl)-9-N-octylfluorene-2,7,9-triamine?
The InChIKey is QBGMYOKOUSYHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H96N6/c1-11-15-19-21-23-25-49-73-69(66(70)26-24-22-20-16-12-2)64-50-60(74(56-35-27-52(28-36-56)67(5,6)7)58-39-31-54(32-40-58)71-47-17-13-3)43-45-62(64)63-46-44-61(51-65(63)69)75(57-37-29-53(30-38-57)68(8,9)10)59-41-33-55(34-42-59)72-48-18-14-4/h27-46,50-51,66,71-73H,11-26,47-49,70H2,1-10H3.
What are the key properties of 9-(1-aminooctyl)-2-N,7-N-bis[4-(butylamino)phenyl]-2-N,7-N-bis(4-tert-butylphenyl)-9-N-octylfluorene-2,7,9-triamine?
9-(1-aminooctyl)-2-N,7-N-bis[4-(butylamino)phenyl]-2-N,7-N-bis(4-tert-butylphenyl)-9-N-octylfluorene-2,7,9-triamine has a molecular weight of 1009.57 g/mol, XLogP of 19.51, 29 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-aminooctyl)-2-N,7-N-bis[4-(butylamino)phenyl]-2-N,7-N-bis(4-tert-butylphenyl)-9-N-octylfluorene-2,7,9-triamine is sourced from PubChem (CID 134368537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).