9-(1-aminooctyl)-2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9-N-octylfluorene-2,7,9-triamine

C55H64Br2N4 — CID 147377581

IUPAC9-(1-aminooctyl)-2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9-N-octylfluorene-2,7,9-triamine
SMILESCCCCCCCCNC1(C(N)CCCCCCC)c2cc(N(c3ccc(C)cc3)c3ccc(Br)cc3)ccc2-c2ccc(N(c3ccc(C)cc3)c3ccc(Br)cc3)cc21
InChIInChI=1S/C55H64Br2N4/c1-5-7-9-11-13-15-37-59-55(54(58)16-14-12-10-8-6-2)52-38-48(60(44-25-17-40(3)18-26-44)46-29-21-42(56)22-30-46)33-35-50(52)51-36-34-49(39-53(51)55)61(45-27-19-41(4)20-28-45)47-31-23-43(57)24-32-47/h17-36,38-39,54,59H,5-16,37,58H2,1-4H3
InChIKeyDKHZTUZEMQIIKJ-UHFFFAOYSA-N
MW940.95 g/mol
LogP16.63
Rot. Bonds21

About 9-(1-aminooctyl)-2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9-N-octylfluorene-2,7,9-triamine

9-(1-aminooctyl)-2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9-N-octylfluorene-2,7,9-triamine (PubChem CID 147377581) has the molecular formula C55H64Br2N4 and a molecular weight of 940.95 g/mol. Its IUPAC name is 9-(1-aminooctyl)-2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9-N-octylfluorene-2,7,9-triamine.

Molecular Properties

Compound Name9-(1-aminooctyl)-2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9-N-octylfluorene-2,7,9-triamine
PubChem CID147377581
Molecular FormulaC55H64Br2N4
Molecular Weight940.95 g/mol
Exact Mass938.35
IUPAC Name9-(1-aminooctyl)-2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9-N-octylfluorene-2,7,9-triamine
SMILESCCCCCCCCNC1(C(N)CCCCCCC)c2cc(N(c3ccc(C)cc3)c3ccc(Br)cc3)ccc2-c2ccc(N(c3ccc(C)cc3)c3ccc(Br)cc3)cc21
InChIInChI=1S/C55H64Br2N4/c1-5-7-9-11-13-15-37-59-55(54(58)16-14-12-10-8-6-2)52-38-48(60(44-25-17-40(3)18-26-44)46-29-21-42(56)22-30-46)33-35-50(52)51-36-34-49(39-53(51)55)61(45-27-19-41(4)20-28-45)47-31-23-43(57)24-32-47/h17-36,38-39,54,59H,5-16,37,58H2,1-4H3
InChIKeyDKHZTUZEMQIIKJ-UHFFFAOYSA-N
XLogP16.63
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.95
LogP ≤ 516.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(butylamino)phenyl]-2-N,7-N-bis(4-tert-butylphenyl)-9-N-octylfluorene-2,7,9-triamine
CID 134368537
2-N-(4-bromophenyl)-9-iodo-2-N,7-N,7-N-tris(4-methylphenyl)-9-octylfluorene-2,7-diamine
CID 142315300
2-N,2-N,7-N,7-N-tetrakis(4-bromophenyl)-9,9-dihexylfluorene-2,7-diamine
CID 134849382
2-N,7-N-bis(4-bromophenyl)-9-(2-methylidenenonyl)-2-N,7-N-bis(4-methylphenyl)-9-octylfluorene-2,7-diamine
CID 144813753
2-N,7-N-bis(4-bromophenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 59533074
2-N,7-N-bis(4-butoxyphenyl)-2-N,7-N,9,9-tetrakis(4-methylphenyl)fluorene-2,7-diamine
CID 161284315
N-[4-[2,7-dibromo-9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 59398831
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
9,9-dibutyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 86165804
N-(4-hexylphenyl)-9-(4-methylphenyl)-N-[9-(4-methylphenyl)-9-phenylfluoren-2-yl]-9-phenylfluoren-2-amine
CID 177067093
2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(2,2,3,3,5,5,6,6-octamethyl-9-tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trienyl)-9,9-dioctylfluorene-2,7-diamine
CID 154592801
2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-9-(3,5-dimethylphenyl)-9-methylfluorene-2,7-diamine
CID 134392992

Frequently Asked Questions

What is the IUPAC name of 9-(1-aminooctyl)-2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9-N-octylfluorene-2,7,9-triamine?
The IUPAC name of 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) is 9-(1-aminooctyl)-2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9-N-octylfluorene-2,7,9-triamine.
What is the SMILES notation for 9-(1-aminooctyl)-2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9-N-octylfluorene-2,7,9-triamine?
The canonical SMILES for 9-(1-aminooctyl)-2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9-N-octylfluorene-2,7,9-triamine is CCCCCCCCNC1(C(N)CCCCCCC)c2cc(N(c3ccc(C)cc3)c3ccc(Br)cc3)ccc2-c2ccc(N(c3ccc(C)cc3)c3ccc(Br)cc3)cc21.
What is the InChIKey of 9-(1-aminooctyl)-2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9-N-octylfluorene-2,7,9-triamine?
The InChIKey is DKHZTUZEMQIIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H64Br2N4/c1-5-7-9-11-13-15-37-59-55(54(58)16-14-12-10-8-6-2)52-38-48(60(44-25-17-40(3)18-26-44)46-29-21-42(56)22-30-46)33-35-50(52)51-36-34-49(39-53(51)55)61(45-27-19-41(4)20-28-45)47-31-23-43(57)24-32-47/h17-36,38-39,54,59H,5-16,37,58H2,1-4H3.
What are the key properties of 9-(1-aminooctyl)-2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9-N-octylfluorene-2,7,9-triamine?
9-(1-aminooctyl)-2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9-N-octylfluorene-2,7,9-triamine has a molecular weight of 940.95 g/mol, XLogP of 16.63, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-aminooctyl)-2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9-N-octylfluorene-2,7,9-triamine is sourced from PubChem (CID 147377581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).