1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene

C121H126 — CID 23656651

IUPAC1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene
SMILESCCCCCCCC1(CCCCCCC)c2cc(C#Cc3ccc4c(c3)C(CCCCCCC)(CCCCCCC)c3cc(C#Cc5ccc6ccc7cccc8ccc5c6c78)ccc3-4)ccc2-c2ccc(C#Cc3ccc4c(c3)C(CCCCCCC)(CCCCCCC)c3cc(C#Cc5ccc6ccc7cccc8ccc5c6c78)ccc3-4)cc21
InChIInChI=1S/C121H126/c1-7-13-19-25-31-75-119(76-32-26-20-14-8-2)109-81-87(43-45-89-51-69-105-107-71-53-91(47-55-93-57-59-99-63-61-95-39-37-41-97-65-73-101(93)117(99)115(95)97)85-113(107)120(111(105)83-89,77-33-27-21-15-9-3)78-34-28-22-16-10-4)49-67-103(109)104-68-50-88(82-110(104)119)44-46-90-52-70-106-108-72-54-92(48-56-94-58-60-100-64-62-96-40-38-42-98-66-74-102(94)118(100)116(96)98)86-114(108)121(112(106)84-90,79-35-29-23-17-11-5)80-36-30-24-18-12-6/h37-42,49-54,57-74,81-86H,7-36,75-80H2,1-6H3
InChIKeyBKSNIQBNLOGIIA-UHFFFAOYSA-N
MW1580.34 g/mol
LogP34.04
Rot. Bonds36

About 1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene

1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene (PubChem CID 23656651) has the molecular formula C121H126 and a molecular weight of 1580.34 g/mol. Its IUPAC name is 1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene.

Molecular Properties

Compound Name1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene
PubChem CID23656651
Molecular FormulaC121H126
Molecular Weight1580.34 g/mol
Exact Mass1578.99
IUPAC Name1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene
SMILESCCCCCCCC1(CCCCCCC)c2cc(C#Cc3ccc4c(c3)C(CCCCCCC)(CCCCCCC)c3cc(C#Cc5ccc6ccc7cccc8ccc5c6c78)ccc3-4)ccc2-c2ccc(C#Cc3ccc4c(c3)C(CCCCCCC)(CCCCCCC)c3cc(C#Cc5ccc6ccc7cccc8ccc5c6c78)ccc3-4)cc21
InChIInChI=1S/C121H126/c1-7-13-19-25-31-75-119(76-32-26-20-14-8-2)109-81-87(43-45-89-51-69-105-107-71-53-91(47-55-93-57-59-99-63-61-95-39-37-41-97-65-73-101(93)117(99)115(95)97)85-113(107)120(111(105)83-89,77-33-27-21-15-9-3)78-34-28-22-16-10-4)49-67-103(109)104-68-50-88(82-110(104)119)44-46-90-52-70-106-108-72-54-92(48-56-94-58-60-100-64-62-96-40-38-42-98-66-74-102(94)118(100)116(96)98)86-114(108)121(112(106)84-90,79-35-29-23-17-11-5)80-36-30-24-18-12-6/h37-42,49-54,57-74,81-86H,7-36,75-80H2,1-6H3
InChIKeyBKSNIQBNLOGIIA-UHFFFAOYSA-N
XLogP34.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001580.34
LogP ≤ 534.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene with MolForge

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Related Compounds

9-[2-[7-(2-anthracen-9-ylethynyl)-9,9-diheptylfluoren-2-yl]ethynyl]-10-[2-[7-[2-[10-[2-[7-(2-anthracen-9-ylethynyl)-9,9-diheptylfluoren-2-yl]ethynyl]anthracen-9-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]anthracene
CID 102318982
2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene
CID 101259666
9-[7-[2-[9,9-dibutyl-7-[2-(7-carbazol-9-yl-9,9-dihexylfluoren-2-yl)ethynyl]fluoren-2-yl]ethynyl]-9,9-dihexylfluoren-2-yl]carbazole
CID 122203380
2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene
CID 86231954
2-(9,9-dihexadecylfluoren-2-yl)ethynyl-methylmercury
CID 177426764
2-ethynyl-9,9-dioctylfluorene
CID 18442166
2-[4-[4-[2-[7-[2-(7-ethynyl-9,9-dihexylfluoren-2-yl)ethynyl]-9,9-dihexylfluoren-2-yl]ethynyl]phenyl]phenyl]ethynyl-trimethylsilane
CID 23730790
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
4-(2-pyren-1-ylethynyl)benzonitrile
CID 53231628
4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile
CID 102272670
11,11-dioctylbenzo[a]fluorene-3,9-diol
CID 86055969
1,8-bis[2-(4-propylphenyl)ethynyl]pyrene
CID 71535453

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene?
The IUPAC name of 1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene (CID 23656651) is 1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene.
What is the SMILES notation for 1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene?
The canonical SMILES for 1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene is CCCCCCCC1(CCCCCCC)c2cc(C#Cc3ccc4c(c3)C(CCCCCCC)(CCCCCCC)c3cc(C#Cc5ccc6ccc7cccc8ccc5c6c78)ccc3-4)ccc2-c2ccc(C#Cc3ccc4c(c3)C(CCCCCCC)(CCCCCCC)c3cc(C#Cc5ccc6ccc7cccc8ccc5c6c78)ccc3-4)cc21.
What is the InChIKey of 1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene?
The InChIKey is BKSNIQBNLOGIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H126/c1-7-13-19-25-31-75-119(76-32-26-20-14-8-2)109-81-87(43-45-89-51-69-105-107-71-53-91(47-55-93-57-59-99-63-61-95-39-37-41-97-65-73-101(93)117(99)115(95)97)85-113(107)120(111(105)83-89,77-33-27-21-15-9-3)78-34-28-22-16-10-4)49-67-103(109)104-68-50-88(82-110(104)119)44-46-90-52-70-106-108-72-54-92(48-56-94-58-60-100-64-62-96-40-38-42-98-66-74-102(94)118(100)116(96)98)86-114(108)121(112(106)84-90,79-35-29-23-17-11-5)80-36-30-24-18-12-6/h37-42,49-54,57-74,81-86H,7-36,75-80H2,1-6H3.
What are the key properties of 1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene?
1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene has a molecular weight of 1580.34 g/mol, XLogP of 34.04, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene is sourced from PubChem (CID 23656651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).