5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin

C111H98N4 — CID 123274204

IUPAC5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC1(C)c2ccccc2-c2ccc(C3=c4ccc([nH]4)=Cc4ccc([nH]4)C(c4ccc5c(c4)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c4ccccc4-5)=c4ccc([nH]4)=Cc4ccc3[nH]4)cc21
InChIInChI=1S/C111H98N4/c1-5-8-11-14-17-20-23-26-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-48-51-54-57-64-83-110(4)100-69-62-60-67-96(100)98-77-71-90(86-102(98)110)108-104-79-73-92(112-104)88-94-75-81-106(114-94)109(107-82-76-95(115-107)89-93-74-80-105(108)113-93)91-72-78-99-97-68-61-63-70-101(97)111(103(99)87-91,84-65-58-55-52-49-46-27-24-21-18-15-12-9-6-2)85-66-59-56-53-50-47-28-25-22-19-16-13-10-7-3/h1,60-63,67-82,86-89,112-115H,6-7,9-10,12-13,15-16,18-19,21-22,24-25,27-28,46-47,49-50,52-53,55-56,58-59,65-66,84-85H2,2-4H3
InChIKeyXRCZNODZJHMXEE-UHFFFAOYSA-N
MW1488.03 g/mol
LogP19.44
Rot. Bonds32

About 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin

5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 123274204) has the molecular formula C111H98N4 and a molecular weight of 1488.03 g/mol. Its IUPAC name is 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin
PubChem CID123274204
Molecular FormulaC111H98N4
Molecular Weight1488.03 g/mol
Exact Mass1486.78
IUPAC Name5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC1(C)c2ccccc2-c2ccc(C3=c4ccc([nH]4)=Cc4ccc([nH]4)C(c4ccc5c(c4)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c4ccccc4-5)=c4ccc([nH]4)=Cc4ccc3[nH]4)cc21
InChIInChI=1S/C111H98N4/c1-5-8-11-14-17-20-23-26-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-48-51-54-57-64-83-110(4)100-69-62-60-67-96(100)98-77-71-90(86-102(98)110)108-104-79-73-92(112-104)88-94-75-81-106(114-94)109(107-82-76-95(115-107)89-93-74-80-105(108)113-93)91-72-78-99-97-68-61-63-70-101(97)111(103(99)87-91,84-65-58-55-52-49-46-27-24-21-18-15-12-9-6-2)85-66-59-56-53-50-47-28-25-22-19-16-13-10-7-3/h1,60-63,67-82,86-89,112-115H,6-7,9-10,12-13,15-16,18-19,21-22,24-25,27-28,46-47,49-50,52-53,55-56,58-59,65-66,84-85H2,2-4H3
InChIKeyXRCZNODZJHMXEE-UHFFFAOYSA-N
XLogP19.44
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001488.03
LogP ≤ 519.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin with MolForge

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Related Compounds

5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-10-methyl-20-(8-methyl-2,3-diphenylquinoxalin-5-yl)-21,22,23,24-tetrahydroporphyrin
CID 137127929
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
2-ethynyl-9,9-dioctylfluorene
CID 18442166
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
9,9-didecylfluorene
CID 5135289

Frequently Asked Questions

What is the IUPAC name of 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin (CID 123274204) is 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC1(C)c2ccccc2-c2ccc(C3=c4ccc([nH]4)=Cc4ccc([nH]4)C(c4ccc5c(c4)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c4ccccc4-5)=c4ccc([nH]4)=Cc4ccc3[nH]4)cc21.
What is the InChIKey of 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is XRCZNODZJHMXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H98N4/c1-5-8-11-14-17-20-23-26-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-48-51-54-57-64-83-110(4)100-69-62-60-67-96(100)98-77-71-90(86-102(98)110)108-104-79-73-92(112-104)88-94-75-81-106(114-94)109(107-82-76-95(115-107)89-93-74-80-105(108)113-93)91-72-78-99-97-68-61-63-70-101(97)111(103(99)87-91,84-65-58-55-52-49-46-27-24-21-18-15-12-9-6-2)85-66-59-56-53-50-47-28-25-22-19-16-13-10-7-3/h1,60-63,67-82,86-89,112-115H,6-7,9-10,12-13,15-16,18-19,21-22,24-25,27-28,46-47,49-50,52-53,55-56,58-59,65-66,84-85H2,2-4H3.
What are the key properties of 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin?
5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 1488.03 g/mol, XLogP of 19.44, 32 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 123274204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).