1-N,3-N,5-N-tris(9,9-dimethylfluoren-3-yl)-2,4,6-trinitrobenzene-1,3,5-triamine

C51H42N6O6 — CID 156756835

IUPAC1-N,3-N,5-N-tris(9,9-dimethylfluoren-3-yl)-2,4,6-trinitrobenzene-1,3,5-triamine
SMILESCC1(C)c2ccccc2-c2cc(Nc3c([N+](=O)[O-])c(Nc4ccc5c(c4)-c4ccccc4C5(C)C)c([N+](=O)[O-])c(Nc4ccc5c(c4)-c4ccccc4C5(C)C)c3[N+](=O)[O-])ccc21
InChIInChI=1S/C51H42N6O6/c1-49(2)37-16-10-7-13-31(37)34-25-28(19-22-40(34)49)52-43-46(55(58)59)44(53-29-20-23-41-35(26-29)32-14-8-11-17-38(32)50(41,3)4)48(57(62)63)45(47(43)56(60)61)54-30-21-24-42-36(27-30)33-15-9-12-18-39(33)51(42,5)6/h7-27,52-54H,1-6H3
InChIKeyAQGJQFSUODJHFF-UHFFFAOYSA-N
MW834.93 g/mol
LogP13.56
Rot. Bonds9

About 1-N,3-N,5-N-tris(9,9-dimethylfluoren-3-yl)-2,4,6-trinitrobenzene-1,3,5-triamine

1-N,3-N,5-N-tris(9,9-dimethylfluoren-3-yl)-2,4,6-trinitrobenzene-1,3,5-triamine (PubChem CID 156756835) has the molecular formula C51H42N6O6 and a molecular weight of 834.93 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris(9,9-dimethylfluoren-3-yl)-2,4,6-trinitrobenzene-1,3,5-triamine.

Molecular Properties

Compound Name1-N,3-N,5-N-tris(9,9-dimethylfluoren-3-yl)-2,4,6-trinitrobenzene-1,3,5-triamine
PubChem CID156756835
Molecular FormulaC51H42N6O6
Molecular Weight834.93 g/mol
Exact Mass834.32
IUPAC Name1-N,3-N,5-N-tris(9,9-dimethylfluoren-3-yl)-2,4,6-trinitrobenzene-1,3,5-triamine
SMILESCC1(C)c2ccccc2-c2cc(Nc3c([N+](=O)[O-])c(Nc4ccc5c(c4)-c4ccccc4C5(C)C)c([N+](=O)[O-])c(Nc4ccc5c(c4)-c4ccccc4C5(C)C)c3[N+](=O)[O-])ccc21
InChIInChI=1S/C51H42N6O6/c1-49(2)37-16-10-7-13-31(37)34-25-28(19-22-40(34)49)52-43-46(55(58)59)44(53-29-20-23-41-35(26-29)32-14-8-11-17-38(32)50(41,3)4)48(57(62)63)45(47(43)56(60)61)54-30-21-24-42-36(27-30)33-15-9-12-18-39(33)51(42,5)6/h7-27,52-54H,1-6H3
InChIKeyAQGJQFSUODJHFF-UHFFFAOYSA-N
XLogP13.56
TPSA165.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.93
LogP ≤ 513.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9,9-dimethyl-N-(2-methylphenyl)fluoren-3-amine
CID 156636262
N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-3-amine
CID 142567693
9,9-dimethyl-3-(2-nitrophenyl)fluorene
CID 134530448
N-(9,9-dimethylfluoren-3-yl)phenanthren-9-amine
CID 134401870
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)fluoren-3-amine
CID 167230911
N-buta-1,3-dien-2-yl-9,9-dimethylfluoren-3-amine
CID 135227648
9,9-dimethyl-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)fluoren-3-amine
CID 164550717
N-[3-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-9,9-dimethylfluoren-3-amine
CID 164774415
N-(9,9-dimethylfluoren-3-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaen-19-amine
CID 118360806
N-(4-tert-butyl-2-phenylphenyl)-9,9-dimethylfluoren-3-amine
CID 164550755
10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine
CID 88997003
9,9-dimethyl-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]fluoren-2-amine
CID 134528915

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris(9,9-dimethylfluoren-3-yl)-2,4,6-trinitrobenzene-1,3,5-triamine?
The IUPAC name of 1-N,3-N,5-N-tris(9,9-dimethylfluoren-3-yl)-2,4,6-trinitrobenzene-1,3,5-triamine (CID 156756835) is 1-N,3-N,5-N-tris(9,9-dimethylfluoren-3-yl)-2,4,6-trinitrobenzene-1,3,5-triamine.
What is the SMILES notation for 1-N,3-N,5-N-tris(9,9-dimethylfluoren-3-yl)-2,4,6-trinitrobenzene-1,3,5-triamine?
The canonical SMILES for 1-N,3-N,5-N-tris(9,9-dimethylfluoren-3-yl)-2,4,6-trinitrobenzene-1,3,5-triamine is CC1(C)c2ccccc2-c2cc(Nc3c([N+](=O)[O-])c(Nc4ccc5c(c4)-c4ccccc4C5(C)C)c([N+](=O)[O-])c(Nc4ccc5c(c4)-c4ccccc4C5(C)C)c3[N+](=O)[O-])ccc21.
What is the InChIKey of 1-N,3-N,5-N-tris(9,9-dimethylfluoren-3-yl)-2,4,6-trinitrobenzene-1,3,5-triamine?
The InChIKey is AQGJQFSUODJHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N6O6/c1-49(2)37-16-10-7-13-31(37)34-25-28(19-22-40(34)49)52-43-46(55(58)59)44(53-29-20-23-41-35(26-29)32-14-8-11-17-38(32)50(41,3)4)48(57(62)63)45(47(43)56(60)61)54-30-21-24-42-36(27-30)33-15-9-12-18-39(33)51(42,5)6/h7-27,52-54H,1-6H3.
What are the key properties of 1-N,3-N,5-N-tris(9,9-dimethylfluoren-3-yl)-2,4,6-trinitrobenzene-1,3,5-triamine?
1-N,3-N,5-N-tris(9,9-dimethylfluoren-3-yl)-2,4,6-trinitrobenzene-1,3,5-triamine has a molecular weight of 834.93 g/mol, XLogP of 13.56, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris(9,9-dimethylfluoren-3-yl)-2,4,6-trinitrobenzene-1,3,5-triamine is sourced from PubChem (CID 156756835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).