N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine

C42H46N4 — CID 170909075

IUPACN'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine
SMILESc1cc(CNCCCCNc2ccc3c(c2)Cc2ccccc2-3)cc(CNCCCCNc2ccc3c(c2)Cc2ccccc2-3)c1
InChIInChI=1S/C42H46N4/c1-3-14-39-33(12-1)25-35-27-37(16-18-41(35)39)45-22-7-5-20-43-29-31-10-9-11-32(24-31)30-44-21-6-8-23-46-38-17-19-42-36(28-38)26-34-13-2-4-15-40(34)42/h1-4,9-19,24,27-28,43-46H,5-8,20-23,25-26,29-30H2
InChIKeyCGKTXPYTDHHFSL-UHFFFAOYSA-N
MW606.86 g/mol
LogP8.79
Rot. Bonds16

About N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine

N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine (PubChem CID 170909075) has the molecular formula C42H46N4 and a molecular weight of 606.86 g/mol. Its IUPAC name is N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine
PubChem CID170909075
Molecular FormulaC42H46N4
Molecular Weight606.86 g/mol
Exact Mass606.37
IUPAC NameN'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine
SMILESc1cc(CNCCCCNc2ccc3c(c2)Cc2ccccc2-3)cc(CNCCCCNc2ccc3c(c2)Cc2ccccc2-3)c1
InChIInChI=1S/C42H46N4/c1-3-14-39-33(12-1)25-35-27-37(16-18-41(35)39)45-22-7-5-20-43-29-31-10-9-11-32(24-31)30-44-21-6-8-23-46-38-17-19-42-36(28-38)26-34-13-2-4-15-40(34)42/h1-4,9-19,24,27-28,43-46H,5-8,20-23,25-26,29-30H2
InChIKeyCGKTXPYTDHHFSL-UHFFFAOYSA-N
XLogP8.79
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.86
LogP ≤ 58.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1'-Biphenyl)-4-yl-N-(2-(9,9-diphenyl-9H-fluoren-4-yl)phenyl)-9,9-dimethyl-9H-fluoren-2-amine
CID 118146179
N-(biphenyl-4-yl)-9,9-dimethyl-9H-fluoren-2-amine
CID 20730584
14-Phenyl-13-azapentacyclo[14.2.1.02,15.03,12.04,9]nonadeca-3(12),4,6,8,10-pentaene
CID 162657786
3-methylphenyl-3-(9-phenyl-9H-fluoren-9-yl)phenylamine
CID 66691792
N-((1,1'-Biphenyl)-4-yl)-9,9-diphenyl-9H-fluoren-2-amine
CID 70700390
Bis-biphenyl-4-yl-(9,9'-spirobifluoren-4-yl)-amine
CID 89769641
N-((1,1'-biphenyl)-3-yl)-9,9-diphenyl-9H-fluoren-2-amine
CID 90125060
N-((1,1'-biphenyl)-2-yl)-9,9-diphenyl-9,9a-dihydro-4aH-fluoren-2-amine
CID 118248731
N-([1,1'-biphenyl]-2-yl)-9,9'-spirobi[fluoren]-3-amine
CID 156308425
1,6,20,25-Tetraaza[6.1.6.1]paracyclophane
CID 5231738
N~2~,N~2~,N~2'~,N~2'~,N~7~,N~7~,N~7'~,N~7'~-Octaphenyl-9,9'-spirobi(fluorene)-2,2',7,7'-tetramine
CID 16134428
4-(9H-Fluoren-9-ylidenemethyl)-N-methylaniline
CID 260550

Frequently Asked Questions

What is the IUPAC name of N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine?
The IUPAC name of N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine (CID 170909075) is N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine.
What is the SMILES notation for N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine?
The canonical SMILES for N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine is c1cc(CNCCCCNc2ccc3c(c2)Cc2ccccc2-3)cc(CNCCCCNc2ccc3c(c2)Cc2ccccc2-3)c1.
What is the InChIKey of N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine?
The InChIKey is CGKTXPYTDHHFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4/c1-3-14-39-33(12-1)25-35-27-37(16-18-41(35)39)45-22-7-5-20-43-29-31-10-9-11-32(24-31)30-44-21-6-8-23-46-38-17-19-42-36(28-38)26-34-13-2-4-15-40(34)42/h1-4,9-19,24,27-28,43-46H,5-8,20-23,25-26,29-30H2.
What are the key properties of N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine?
N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine has a molecular weight of 606.86 g/mol, XLogP of 8.79, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine is sourced from PubChem (CID 170909075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).