4,9-bis(9,9-dihexylfluoren-2-yl)-16,17-didodecyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene

C90H120N2S2 — CID 132538604

IUPAC4,9-bis(9,9-dihexylfluoren-2-yl)-16,17-didodecyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene
SMILESCCCCCCCCCCCCc1cc2nc3c4cc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5ccccc5-6)sc4c4sc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5ccccc5-6)cc4c3nc2cc1CCCCCCCCCCCC
InChIInChI=1S/C90H120N2S2/c1-7-13-19-25-27-29-31-33-35-37-47-67-63-81-82(64-68(67)48-38-36-34-32-30-28-26-20-14-8-2)92-86-76-66-84(70-54-56-74-72-50-40-42-52-78(72)90(80(74)62-70,59-45-23-17-11-5)60-46-24-18-12-6)94-88(76)87-75(85(86)91-81)65-83(93-87)69-53-55-73-71-49-39-41-51-77(71)89(79(73)61-69,57-43-21-15-9-3)58-44-22-16-10-4/h39-42,49-56,61-66H,7-38,43-48,57-60H2,1-6H3
InChIKeyPRBDVIQVCOVNBG-UHFFFAOYSA-N
MW1294.10 g/mol
LogP29.89
Rot. Bonds44

About 4,9-bis(9,9-dihexylfluoren-2-yl)-16,17-didodecyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene

4,9-bis(9,9-dihexylfluoren-2-yl)-16,17-didodecyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene (PubChem CID 132538604) has the molecular formula C90H120N2S2 and a molecular weight of 1294.10 g/mol. Its IUPAC name is 4,9-bis(9,9-dihexylfluoren-2-yl)-16,17-didodecyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name4,9-bis(9,9-dihexylfluoren-2-yl)-16,17-didodecyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene
PubChem CID132538604
Molecular FormulaC90H120N2S2
Molecular Weight1294.10 g/mol
Exact Mass1292.89
IUPAC Name4,9-bis(9,9-dihexylfluoren-2-yl)-16,17-didodecyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene
SMILESCCCCCCCCCCCCc1cc2nc3c4cc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5ccccc5-6)sc4c4sc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5ccccc5-6)cc4c3nc2cc1CCCCCCCCCCCC
InChIInChI=1S/C90H120N2S2/c1-7-13-19-25-27-29-31-33-35-37-47-67-63-81-82(64-68(67)48-38-36-34-32-30-28-26-20-14-8-2)92-86-76-66-84(70-54-56-74-72-50-40-42-52-78(72)90(80(74)62-70,59-45-23-17-11-5)60-46-24-18-12-6)94-88(76)87-75(85(86)91-81)65-83(93-87)69-53-55-73-71-49-39-41-51-77(71)89(79(73)61-69,57-43-21-15-9-3)58-44-22-16-10-4/h39-42,49-56,61-66H,7-38,43-48,57-60H2,1-6H3
InChIKeyPRBDVIQVCOVNBG-UHFFFAOYSA-N
XLogP29.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001294.10
LogP ≤ 529.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine
CID 59188383
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-9-[5-[7-[5-[4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 101390581
2,7-bis(9,9-dioctylfluoren-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylic acid
CID 101448358
9-(9,9-dihexylfluoren-2-yl)anthracene
CID 71619170
2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955

Frequently Asked Questions

What is the IUPAC name of 4,9-bis(9,9-dihexylfluoren-2-yl)-16,17-didodecyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene?
The IUPAC name of 4,9-bis(9,9-dihexylfluoren-2-yl)-16,17-didodecyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene (CID 132538604) is 4,9-bis(9,9-dihexylfluoren-2-yl)-16,17-didodecyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 4,9-bis(9,9-dihexylfluoren-2-yl)-16,17-didodecyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene?
The canonical SMILES for 4,9-bis(9,9-dihexylfluoren-2-yl)-16,17-didodecyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene is CCCCCCCCCCCCc1cc2nc3c4cc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5ccccc5-6)sc4c4sc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5ccccc5-6)cc4c3nc2cc1CCCCCCCCCCCC.
What is the InChIKey of 4,9-bis(9,9-dihexylfluoren-2-yl)-16,17-didodecyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene?
The InChIKey is PRBDVIQVCOVNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H120N2S2/c1-7-13-19-25-27-29-31-33-35-37-47-67-63-81-82(64-68(67)48-38-36-34-32-30-28-26-20-14-8-2)92-86-76-66-84(70-54-56-74-72-50-40-42-52-78(72)90(80(74)62-70,59-45-23-17-11-5)60-46-24-18-12-6)94-88(76)87-75(85(86)91-81)65-83(93-87)69-53-55-73-71-49-39-41-51-77(71)89(79(73)61-69,57-43-21-15-9-3)58-44-22-16-10-4/h39-42,49-56,61-66H,7-38,43-48,57-60H2,1-6H3.
What are the key properties of 4,9-bis(9,9-dihexylfluoren-2-yl)-16,17-didodecyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene?
4,9-bis(9,9-dihexylfluoren-2-yl)-16,17-didodecyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene has a molecular weight of 1294.10 g/mol, XLogP of 29.89, 44 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis(9,9-dihexylfluoren-2-yl)-16,17-didodecyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 132538604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).