1-N,6-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-1-N,6-N-bis[5-cyclohexa-2,4-dien-1-yl-3-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1,4,5,8,8a,9,10,10a-octahydropyrene-1,6-diamine

C72H74F2N2 — CID 89017119

IUPAC1-N,6-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-1-N,6-N-bis[5-cyclohexa-2,4-dien-1-yl-3-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1,4,5,8,8a,9,10,10a-octahydropyrene-1,6-diamine
SMILESFC1C=CC(C2=CC(C3C=CC=CC3)CC(N(C3=CCC4CCC5C6=C(C=CC5N(C5=CC(C7=CCC(F)C=C7)=CC(C7C=CC=CC7)C5)C5=C7C=CCCC7CC=C5)CCC3=C64)C3=C4C=CCCC4CC=C3)=C2)=CC1
InChIInChI=1S/C72H74F2N2/c73-59-33-25-49(26-34-59)57-41-55(47-13-3-1-4-14-47)43-61(45-57)75(67-23-11-19-51-17-7-9-21-63(51)67)69-39-31-53-30-38-66-70(40-32-54-29-37-65(69)71(53)72(54)66)76(68-24-12-20-52-18-8-10-22-64(52)68)62-44-56(48-15-5-2-6-16-48)42-58(46-62)50-27-35-60(74)36-28-50/h1-6,9-13,15,21-28,31,33,35,39-42,45-48,51-52,54-56,59-60,65,69H,7-8,14,16-20,29-30,32,34,36-38,43-44H2
InChIKeyKFGGXCHACBJNRY-UHFFFAOYSA-N
MW1005.39 g/mol
LogP17.96
Rot. Bonds10

About 1-N,6-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-1-N,6-N-bis[5-cyclohexa-2,4-dien-1-yl-3-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1,4,5,8,8a,9,10,10a-octahydropyrene-1,6-diamine

1-N,6-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-1-N,6-N-bis[5-cyclohexa-2,4-dien-1-yl-3-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1,4,5,8,8a,9,10,10a-octahydropyrene-1,6-diamine (PubChem CID 89017119) has the molecular formula C72H74F2N2 and a molecular weight of 1005.39 g/mol. Its IUPAC name is 1-N,6-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-1-N,6-N-bis[5-cyclohexa-2,4-dien-1-yl-3-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1,4,5,8,8a,9,10,10a-octahydropyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-1-N,6-N-bis[5-cyclohexa-2,4-dien-1-yl-3-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1,4,5,8,8a,9,10,10a-octahydropyrene-1,6-diamine
PubChem CID89017119
Molecular FormulaC72H74F2N2
Molecular Weight1005.39 g/mol
Exact Mass1004.58
IUPAC Name1-N,6-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-1-N,6-N-bis[5-cyclohexa-2,4-dien-1-yl-3-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1,4,5,8,8a,9,10,10a-octahydropyrene-1,6-diamine
SMILESFC1C=CC(C2=CC(C3C=CC=CC3)CC(N(C3=CCC4CCC5C6=C(C=CC5N(C5=CC(C7=CCC(F)C=C7)=CC(C7C=CC=CC7)C5)C5=C7C=CCCC7CC=C5)CCC3=C64)C3=C4C=CCCC4CC=C3)=C2)=CC1
InChIInChI=1S/C72H74F2N2/c73-59-33-25-49(26-34-59)57-41-55(47-13-3-1-4-14-47)43-61(45-57)75(67-23-11-19-51-17-7-9-21-63(51)67)69-39-31-53-30-38-66-70(40-32-54-29-37-65(69)71(53)72(54)66)76(68-24-12-20-52-18-8-10-22-64(52)68)62-44-56(48-15-5-2-6-16-48)42-58(46-62)50-27-35-60(74)36-28-50/h1-6,9-13,15,21-28,31,33,35,39-42,45-48,51-52,54-56,59-60,65,69H,7-8,14,16-20,29-30,32,34,36-38,43-44H2
InChIKeyKFGGXCHACBJNRY-UHFFFAOYSA-N
XLogP17.96
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.39
LogP ≤ 517.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-N,6-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-1-N,6-N-bis[5-cyclohexa-2,4-dien-1-yl-3-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1,4,5,8,8a,9,10,10a-octahydropyrene-1,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-1-N,6-N-bis[5-cyclohexa-2,4-dien-1-yl-3-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1,4,5,8,8a,9,10,10a-octahydropyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-1-N,6-N-bis[5-cyclohexa-2,4-dien-1-yl-3-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1,4,5,8,8a,9,10,10a-octahydropyrene-1,6-diamine (CID 89017119) is 1-N,6-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-1-N,6-N-bis[5-cyclohexa-2,4-dien-1-yl-3-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1,4,5,8,8a,9,10,10a-octahydropyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-1-N,6-N-bis[5-cyclohexa-2,4-dien-1-yl-3-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1,4,5,8,8a,9,10,10a-octahydropyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-1-N,6-N-bis[5-cyclohexa-2,4-dien-1-yl-3-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1,4,5,8,8a,9,10,10a-octahydropyrene-1,6-diamine is FC1C=CC(C2=CC(C3C=CC=CC3)CC(N(C3=CCC4CCC5C6=C(C=CC5N(C5=CC(C7=CCC(F)C=C7)=CC(C7C=CC=CC7)C5)C5=C7C=CCCC7CC=C5)CCC3=C64)C3=C4C=CCCC4CC=C3)=C2)=CC1.
What is the InChIKey of 1-N,6-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-1-N,6-N-bis[5-cyclohexa-2,4-dien-1-yl-3-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1,4,5,8,8a,9,10,10a-octahydropyrene-1,6-diamine?
The InChIKey is KFGGXCHACBJNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H74F2N2/c73-59-33-25-49(26-34-59)57-41-55(47-13-3-1-4-14-47)43-61(45-57)75(67-23-11-19-51-17-7-9-21-63(51)67)69-39-31-53-30-38-66-70(40-32-54-29-37-65(69)71(53)72(54)66)76(68-24-12-20-52-18-8-10-22-64(52)68)62-44-56(48-15-5-2-6-16-48)42-58(46-62)50-27-35-60(74)36-28-50/h1-6,9-13,15,21-28,31,33,35,39-42,45-48,51-52,54-56,59-60,65,69H,7-8,14,16-20,29-30,32,34,36-38,43-44H2.
What are the key properties of 1-N,6-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-1-N,6-N-bis[5-cyclohexa-2,4-dien-1-yl-3-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1,4,5,8,8a,9,10,10a-octahydropyrene-1,6-diamine?
1-N,6-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-1-N,6-N-bis[5-cyclohexa-2,4-dien-1-yl-3-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1,4,5,8,8a,9,10,10a-octahydropyrene-1,6-diamine has a molecular weight of 1005.39 g/mol, XLogP of 17.96, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-1-N,6-N-bis[5-cyclohexa-2,4-dien-1-yl-3-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1,4,5,8,8a,9,10,10a-octahydropyrene-1,6-diamine is sourced from PubChem (CID 89017119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).