2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-9,9-dihexyl-2-N,7-N-dimethylfluorene-2,7-diamine

C57H80N2 — CID 142500153

IUPAC2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-9,9-dihexyl-2-N,7-N-dimethylfluorene-2,7-diamine
SMILESCCCCCCC1(CCCCCC)c2cc(N(C)c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)ccc2-c2ccc(N(C)c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)cc21
InChIInChI=1S/C57H80N2/c1-17-19-21-23-33-57(34-24-22-20-18-2)47-35-39(58(15)41-27-31-45-49(37-41)53(7,8)55(11,12)51(45,3)4)25-29-43(47)44-30-26-40(36-48(44)57)59(16)42-28-32-46-50(38-42)54(9,10)56(13,14)52(46,5)6/h25-32,35-38H,17-24,33-34H2,1-16H3
InChIKeyQZHFPMDKPRUYOS-UHFFFAOYSA-N
MW793.28 g/mol
LogP16.62
Rot. Bonds14

About 2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-9,9-dihexyl-2-N,7-N-dimethylfluorene-2,7-diamine

2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-9,9-dihexyl-2-N,7-N-dimethylfluorene-2,7-diamine (PubChem CID 142500153) has the molecular formula C57H80N2 and a molecular weight of 793.28 g/mol. Its IUPAC name is 2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-9,9-dihexyl-2-N,7-N-dimethylfluorene-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-9,9-dihexyl-2-N,7-N-dimethylfluorene-2,7-diamine
PubChem CID142500153
Molecular FormulaC57H80N2
Molecular Weight793.28 g/mol
Exact Mass792.63
IUPAC Name2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-9,9-dihexyl-2-N,7-N-dimethylfluorene-2,7-diamine
SMILESCCCCCCC1(CCCCCC)c2cc(N(C)c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)ccc2-c2ccc(N(C)c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)cc21
InChIInChI=1S/C57H80N2/c1-17-19-21-23-33-57(34-24-22-20-18-2)47-35-39(58(15)41-27-31-45-49(37-41)53(7,8)55(11,12)51(45,3)4)25-29-43(47)44-30-26-40(36-48(44)57)59(16)42-28-32-46-50(38-42)54(9,10)56(13,14)52(46,5)6/h25-32,35-38H,17-24,33-34H2,1-16H3
InChIKeyQZHFPMDKPRUYOS-UHFFFAOYSA-N
XLogP16.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.28
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9,9-dihexyl-N,7-dimethyl-N-phenylfluoren-2-amine
CID 58151350
N-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-N,7-dimethylfluoren-2-amine
CID 58151400
2-N,2-N,7-N,7-N-tetrakis(4-bromophenyl)-9,9-dihexylfluorene-2,7-diamine
CID 134849382
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347
N-[4-[9,9-dihexyl-7-[4-(N-methyl-4-propan-2-ylanilino)phenyl]fluoren-2-yl]phenyl]-9,9-dihexyl-7-methyl-N-(4-propan-2-ylphenyl)fluoren-2-amine
CID 58251074
2-N,7-N-bis(4-bromophenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 59533074
6,6,12,12-tetraoctyl-2-N,8-N-diphenyl-2-N,8-N-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)indeno[1,2-b]fluorene-2,8-diamine
CID 154982044
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-methylaniline
CID 58250969
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
2-N,7-N-bis(3-methylphenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 102383960
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
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-9,9-dihexyl-2-N,7-N-dimethylfluorene-2,7-diamine?
The IUPAC name of 2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-9,9-dihexyl-2-N,7-N-dimethylfluorene-2,7-diamine (CID 142500153) is 2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-9,9-dihexyl-2-N,7-N-dimethylfluorene-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-9,9-dihexyl-2-N,7-N-dimethylfluorene-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-9,9-dihexyl-2-N,7-N-dimethylfluorene-2,7-diamine is CCCCCCC1(CCCCCC)c2cc(N(C)c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)ccc2-c2ccc(N(C)c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)cc21.
What is the InChIKey of 2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-9,9-dihexyl-2-N,7-N-dimethylfluorene-2,7-diamine?
The InChIKey is QZHFPMDKPRUYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H80N2/c1-17-19-21-23-33-57(34-24-22-20-18-2)47-35-39(58(15)41-27-31-45-49(37-41)53(7,8)55(11,12)51(45,3)4)25-29-43(47)44-30-26-40(36-48(44)57)59(16)42-28-32-46-50(38-42)54(9,10)56(13,14)52(46,5)6/h25-32,35-38H,17-24,33-34H2,1-16H3.
What are the key properties of 2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-9,9-dihexyl-2-N,7-N-dimethylfluorene-2,7-diamine?
2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-9,9-dihexyl-2-N,7-N-dimethylfluorene-2,7-diamine has a molecular weight of 793.28 g/mol, XLogP of 16.62, 14 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(1,1,2,2,3,3-hexamethylinden-5-yl)-9,9-dihexyl-2-N,7-N-dimethylfluorene-2,7-diamine is sourced from PubChem (CID 142500153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).