8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9-(4-hexadeca-1,3,5,7,9,11,13,15-octaynoxyphenyl)-9-(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C83H56N6O2 — CID 59546662

IUPAC8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9-(4-hexadeca-1,3,5,7,9,11,13,15-octaynoxyphenyl)-9-(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESC#CC#CC#CC#CC#CC#CC#CC#COc1ccc(C2(c3ccc(OCCCCCC)cc3)c3cc(-c4c(C)cc(-n5c6ccncc6c6cnccc65)cc4C)ccc3-c3ccc(-c4c(C)cc(-n5c6ccncc6c6cnccc65)cc4C)cc32)cc1
InChIInChI=1S/C83H56N6O2/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-24-46-91-68-33-29-64(30-34-68)83(63-27-31-67(32-28-63)90-45-23-12-10-8-2)75-51-61(81-57(3)47-65(48-58(81)4)88-77-37-41-84-53-71(77)72-54-85-42-38-78(72)88)25-35-69(75)70-36-26-62(52-76(70)83)82-59(5)49-66(50-60(82)6)89-79-39-43-86-55-73(79)74-56-87-44-40-80(74)89/h1,25-44,47-56H,8,10,12,23,45H2,2-6H3
InChIKeyMXGBEFONOMPLFZ-UHFFFAOYSA-N
MW1169.40 g/mol
LogP16.34
Rot. Bonds13

About 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9-(4-hexadeca-1,3,5,7,9,11,13,15-octaynoxyphenyl)-9-(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9-(4-hexadeca-1,3,5,7,9,11,13,15-octaynoxyphenyl)-9-(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 59546662) has the molecular formula C83H56N6O2 and a molecular weight of 1169.40 g/mol. Its IUPAC name is 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9-(4-hexadeca-1,3,5,7,9,11,13,15-octaynoxyphenyl)-9-(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9-(4-hexadeca-1,3,5,7,9,11,13,15-octaynoxyphenyl)-9-(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID59546662
Molecular FormulaC83H56N6O2
Molecular Weight1169.40 g/mol
Exact Mass1168.45
IUPAC Name8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9-(4-hexadeca-1,3,5,7,9,11,13,15-octaynoxyphenyl)-9-(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESC#CC#CC#CC#CC#CC#CC#CC#COc1ccc(C2(c3ccc(OCCCCCC)cc3)c3cc(-c4c(C)cc(-n5c6ccncc6c6cnccc65)cc4C)ccc3-c3ccc(-c4c(C)cc(-n5c6ccncc6c6cnccc65)cc4C)cc32)cc1
InChIInChI=1S/C83H56N6O2/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-24-46-91-68-33-29-64(30-34-68)83(63-27-31-67(32-28-63)90-45-23-12-10-8-2)75-51-61(81-57(3)47-65(48-58(81)4)88-77-37-41-84-53-71(77)72-54-85-42-38-78(72)88)25-35-69(75)70-36-26-62(52-76(70)83)82-59(5)49-66(50-60(82)6)89-79-39-43-86-55-73(79)74-56-87-44-40-80(74)89/h1,25-44,47-56H,8,10,12,23,45H2,2-6H3
InChIKeyMXGBEFONOMPLFZ-UHFFFAOYSA-N
XLogP16.34
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001169.40
LogP ≤ 516.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9-(4-hexadeca-1,3,5,7,9,11,13,15-octaynoxyphenyl)-9-(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9-(4-hexadeca-1,3,5,7,9,11,13,15-octaynoxyphenyl)-9-(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9-(4-hexadeca-1,3,5,7,9,11,13,15-octaynoxyphenyl)-9-(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 59546662) is 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9-(4-hexadeca-1,3,5,7,9,11,13,15-octaynoxyphenyl)-9-(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9-(4-hexadeca-1,3,5,7,9,11,13,15-octaynoxyphenyl)-9-(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9-(4-hexadeca-1,3,5,7,9,11,13,15-octaynoxyphenyl)-9-(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is C#CC#CC#CC#CC#CC#CC#CC#COc1ccc(C2(c3ccc(OCCCCCC)cc3)c3cc(-c4c(C)cc(-n5c6ccncc6c6cnccc65)cc4C)ccc3-c3ccc(-c4c(C)cc(-n5c6ccncc6c6cnccc65)cc4C)cc32)cc1.
What is the InChIKey of 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9-(4-hexadeca-1,3,5,7,9,11,13,15-octaynoxyphenyl)-9-(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is MXGBEFONOMPLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H56N6O2/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-24-46-91-68-33-29-64(30-34-68)83(63-27-31-67(32-28-63)90-45-23-12-10-8-2)75-51-61(81-57(3)47-65(48-58(81)4)88-77-37-41-84-53-71(77)72-54-85-42-38-78(72)88)25-35-69(75)70-36-26-62(52-76(70)83)82-59(5)49-66(50-60(82)6)89-79-39-43-86-55-73(79)74-56-87-44-40-80(74)89/h1,25-44,47-56H,8,10,12,23,45H2,2-6H3.
What are the key properties of 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9-(4-hexadeca-1,3,5,7,9,11,13,15-octaynoxyphenyl)-9-(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9-(4-hexadeca-1,3,5,7,9,11,13,15-octaynoxyphenyl)-9-(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1169.40 g/mol, XLogP of 16.34, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9-(4-hexadeca-1,3,5,7,9,11,13,15-octaynoxyphenyl)-9-(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 59546662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).