1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine

C96H158N4 — CID 140550321

IUPAC1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine
SMILESC1CCC2C(C1)CCCC2N(C1CCCC2CCCCC21)C1CC(N(C2CCCC3CCCCC32)C2CCCC3CCCCC32)C2CCC3C4C(CCC1C24)C(N(C1CCCC2CCCCC21)C1CCCC2CCCCC21)CC3N(C1CCCC2CCCCC21)C1CCCC2CCCCC21
InChIInChI=1S/C96H158N4/c1-9-41-71-63(25-1)33-17-49-83(71)97(84-50-18-34-64-26-2-10-42-72(64)84)91-61-92(98(85-51-19-35-65-27-3-11-43-73(65)85)86-52-20-36-66-28-4-12-44-74(66)86)80-59-60-82-94(100(89-55-23-39-69-31-7-15-47-77(69)89)90-56-24-40-70-32-8-16-48-78(70)90)62-93(81-58-57-79(91)95(80)96(81)82)99(87-53-21-37-67-29-5-13-45-75(67)87)88-54-22-38-68-30-6-14-46-76(68)88/h63-96H,1-62H2
InChIKeyYEQGTBDPSZNEBM-UHFFFAOYSA-N
MW1368.35 g/mol
LogP24.63
Rot. Bonds12

About 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine

1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine (PubChem CID 140550321) has the molecular formula C96H158N4 and a molecular weight of 1368.35 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine.

Molecular Properties

Compound Name1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine
PubChem CID140550321
Molecular FormulaC96H158N4
Molecular Weight1368.35 g/mol
Exact Mass1367.25
IUPAC Name1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine
SMILESC1CCC2C(C1)CCCC2N(C1CCCC2CCCCC21)C1CC(N(C2CCCC3CCCCC32)C2CCCC3CCCCC32)C2CCC3C4C(CCC1C24)C(N(C1CCCC2CCCCC21)C1CCCC2CCCCC21)CC3N(C1CCCC2CCCCC21)C1CCCC2CCCCC21
InChIInChI=1S/C96H158N4/c1-9-41-71-63(25-1)33-17-49-83(71)97(84-50-18-34-64-26-2-10-42-72(64)84)91-61-92(98(85-51-19-35-65-27-3-11-43-73(65)85)86-52-20-36-66-28-4-12-44-74(66)86)80-59-60-82-94(100(89-55-23-39-69-31-7-15-47-77(69)89)90-56-24-40-70-32-8-16-48-78(70)90)62-93(81-58-57-79(91)95(80)96(81)82)99(87-53-21-37-67-29-5-13-45-75(67)87)88-54-22-38-68-30-6-14-46-76(68)88/h63-96H,1-62H2
InChIKeyYEQGTBDPSZNEBM-UHFFFAOYSA-N
XLogP24.63
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001368.35
LogP ≤ 524.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine?
The IUPAC name of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine (CID 140550321) is 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine.
What is the SMILES notation for 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine?
The canonical SMILES for 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine is C1CCC2C(C1)CCCC2N(C1CCCC2CCCCC21)C1CC(N(C2CCCC3CCCCC32)C2CCCC3CCCCC32)C2CCC3C4C(CCC1C24)C(N(C1CCCC2CCCCC21)C1CCCC2CCCCC21)CC3N(C1CCCC2CCCCC21)C1CCCC2CCCCC21.
What is the InChIKey of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine?
The InChIKey is YEQGTBDPSZNEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H158N4/c1-9-41-71-63(25-1)33-17-49-83(71)97(84-50-18-34-64-26-2-10-42-72(64)84)91-61-92(98(85-51-19-35-65-27-3-11-43-73(65)85)86-52-20-36-66-28-4-12-44-74(66)86)80-59-60-82-94(100(89-55-23-39-69-31-7-15-47-77(69)89)90-56-24-40-70-32-8-16-48-78(70)90)62-93(81-58-57-79(91)95(80)96(81)82)99(87-53-21-37-67-29-5-13-45-75(67)87)88-54-22-38-68-30-6-14-46-76(68)88/h63-96H,1-62H2.
What are the key properties of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine?
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine has a molecular weight of 1368.35 g/mol, XLogP of 24.63, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine is sourced from PubChem (CID 140550321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).