indigane;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;hexadecahydrofluoride

C32H75F16InN8 — CID 173400471

IUPACindigane;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;hexadecahydrofluoride
SMILESC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.F.F.F.F.F.F.F.F.F.F.F.F.F.F.F.F.[InH3]
InChIInChI=1S/C32H56N8.16FH.In.3H/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;;;;;;;;;;;;;;;;;;/h17-40H,1-16H2;16*1H;;;;
InChIKeyXSJYJLKFINMZMX-UHFFFAOYSA-N
MW990.79 g/mol
LogP3.86
Rot. Bonds

About indigane;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;hexadecahydrofluoride

indigane;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;hexadecahydrofluoride (PubChem CID 173400471) has the molecular formula C32H75F16InN8 and a molecular weight of 990.79 g/mol. Its IUPAC name is indigane;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;hexadecahydrofluoride.

Molecular Properties

Compound Nameindigane;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;hexadecahydrofluoride
PubChem CID173400471
Molecular FormulaC32H75F16InN8
Molecular Weight990.79 g/mol
Exact Mass990.49
IUPAC Nameindigane;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;hexadecahydrofluoride
SMILESC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.F.F.F.F.F.F.F.F.F.F.F.F.F.F.F.F.[InH3]
InChIInChI=1S/C32H56N8.16FH.In.3H/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;;;;;;;;;;;;;;;;;;/h17-40H,1-16H2;16*1H;;;;
InChIKeyXSJYJLKFINMZMX-UHFFFAOYSA-N
XLogP3.86
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.79
LogP ≤ 53.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze indigane;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;hexadecahydrofluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of indigane;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;hexadecahydrofluoride?
The IUPAC name of indigane;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;hexadecahydrofluoride (CID 173400471) is indigane;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;hexadecahydrofluoride.
What is the SMILES notation for indigane;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;hexadecahydrofluoride?
The canonical SMILES for indigane;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;hexadecahydrofluoride is C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.F.F.F.F.F.F.F.F.F.F.F.F.F.F.F.F.[InH3].
What is the InChIKey of indigane;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;hexadecahydrofluoride?
The InChIKey is XSJYJLKFINMZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N8.16FH.In.3H/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;;;;;;;;;;;;;;;;;;/h17-40H,1-16H2;16*1H;;;;.
What are the key properties of indigane;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;hexadecahydrofluoride?
indigane;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;hexadecahydrofluoride has a molecular weight of 990.79 g/mol, XLogP of 3.86, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for indigane;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;hexadecahydrofluoride is sourced from PubChem (CID 173400471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).