3-[2,7-bis(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propane-1-thiol

C58H50S — CID 90400374

IUPAC3-[2,7-bis(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propane-1-thiol
SMILESC=CC1(CCCS)c2cc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)ccc2-c2ccc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)cc21
InChIInChI=1S/C58H50S/c1-8-58(26-9-27-59)50-32-36(44-20-14-34-10-12-38-28-42(56(2,3)4)30-40-18-24-48(44)54(34)52(38)40)16-22-46(50)47-23-17-37(33-51(47)58)45-21-15-35-11-13-39-29-43(57(5,6)7)31-41-19-25-49(45)55(35)53(39)41/h8,10-25,28-33,59H,1,9,26-27H2,2-7H3
InChIKeyHROQCYVSADYJTA-UHFFFAOYSA-N
MW779.11 g/mol
LogP16.57
Rot. Bonds6

About 3-[2,7-bis(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propane-1-thiol

3-[2,7-bis(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propane-1-thiol (PubChem CID 90400374) has the molecular formula C58H50S and a molecular weight of 779.11 g/mol. Its IUPAC name is 3-[2,7-bis(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propane-1-thiol.

Molecular Properties

Compound Name3-[2,7-bis(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propane-1-thiol
PubChem CID90400374
Molecular FormulaC58H50S
Molecular Weight779.11 g/mol
Exact Mass778.36
IUPAC Name3-[2,7-bis(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propane-1-thiol
SMILESC=CC1(CCCS)c2cc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)ccc2-c2ccc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)cc21
InChIInChI=1S/C58H50S/c1-8-58(26-9-27-59)50-32-36(44-20-14-34-10-12-38-28-42(56(2,3)4)30-40-18-24-48(44)54(34)52(38)40)16-22-46(50)47-23-17-37(33-51(47)58)45-21-15-35-11-13-39-29-43(57(5,6)7)31-41-19-25-49(45)55(35)53(39)41/h8,10-25,28-33,59H,1,9,26-27H2,2-7H3
InChIKeyHROQCYVSADYJTA-UHFFFAOYSA-N
XLogP16.57
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.11
LogP ≤ 516.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propoxymethyl]oxirane
CID 118655228
7-tert-butyl-1-[7-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene;7-tert-butyl-1-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]pyrene;1-[7-[7-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7-methylpyrene
CID 158674016
5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene
CID 58390243
4-[2-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(4-hydroxybutyl)fluoren-9-yl]butan-1-ol
CID 90400378
7-tert-butyl-1-[7-(methoxymethyl)-9,9-dimethylfluoren-2-yl]pyrene
CID 90398149
2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole
CID 59736353
5-[9-but-1-en-2-yl-2-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate
CID 118655221
4-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-[[4-hydroxy-3,5-bis(hydroxymethyl)phenoxy]methyl]fluoren-9-yl]propoxy]-2,6-bis(hydroxymethyl)phenol
CID 118652648
2-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane
CID 118652630
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654
3-[3-[9-ethenyl-2-[7-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]pyren-1-yl]-7-(7-methylpyren-1-yl)fluoren-9-yl]propoxymethyl]-3-ethyloxetane
CID 118655247
1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
CID 160998212

Frequently Asked Questions

What is the IUPAC name of 3-[2,7-bis(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propane-1-thiol?
The IUPAC name of 3-[2,7-bis(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propane-1-thiol (CID 90400374) is 3-[2,7-bis(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propane-1-thiol.
What is the SMILES notation for 3-[2,7-bis(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propane-1-thiol?
The canonical SMILES for 3-[2,7-bis(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propane-1-thiol is C=CC1(CCCS)c2cc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)ccc2-c2ccc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)cc21.
What is the InChIKey of 3-[2,7-bis(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propane-1-thiol?
The InChIKey is HROQCYVSADYJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50S/c1-8-58(26-9-27-59)50-32-36(44-20-14-34-10-12-38-28-42(56(2,3)4)30-40-18-24-48(44)54(34)52(38)40)16-22-46(50)47-23-17-37(33-51(47)58)45-21-15-35-11-13-39-29-43(57(5,6)7)31-41-19-25-49(45)55(35)53(39)41/h8,10-25,28-33,59H,1,9,26-27H2,2-7H3.
What are the key properties of 3-[2,7-bis(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propane-1-thiol?
3-[2,7-bis(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propane-1-thiol has a molecular weight of 779.11 g/mol, XLogP of 16.57, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,7-bis(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propane-1-thiol is sourced from PubChem (CID 90400374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).