9,9-bis(hexa-1,3,5-triynyl)-2-methyl-7-[7-methyl-9,9-bis(pent-4-enyl)fluoren-2-yl]fluorene;molecular hydrogen

C50H58 — CID 158079818

IUPAC9,9-bis(hexa-1,3,5-triynyl)-2-methyl-7-[7-methyl-9,9-bis(pent-4-enyl)fluoren-2-yl]fluorene;molecular hydrogen
SMILESC#CC#CC#CC1(C#CC#CC#C)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCC=C)(CCCC=C)c3cc(C)ccc3-4)cc21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C50H38.10H2/c1-7-11-15-19-31-50(32-20-16-12-8-2)46-34-38(6)22-26-42(46)44-28-24-40(36-48(44)50)39-23-27-43-41-25-21-37(5)33-45(41)49(47(43)35-39,29-17-13-9-3)30-18-14-10-4;;;;;;;;;;/h1-2,9-10,21-28,33-36H,3-4,13-14,17-18,29-30H2,5-6H3;10*1H
InChIKeyFMUVRNFNEOYMOH-UHFFFAOYSA-N
MW659.01 g/mol
LogP12.96
Rot. Bonds9

About 9,9-bis(hexa-1,3,5-triynyl)-2-methyl-7-[7-methyl-9,9-bis(pent-4-enyl)fluoren-2-yl]fluorene;molecular hydrogen

9,9-bis(hexa-1,3,5-triynyl)-2-methyl-7-[7-methyl-9,9-bis(pent-4-enyl)fluoren-2-yl]fluorene;molecular hydrogen (PubChem CID 158079818) has the molecular formula C50H58 and a molecular weight of 659.01 g/mol. Its IUPAC name is 9,9-bis(hexa-1,3,5-triynyl)-2-methyl-7-[7-methyl-9,9-bis(pent-4-enyl)fluoren-2-yl]fluorene;molecular hydrogen.

Molecular Properties

Compound Name9,9-bis(hexa-1,3,5-triynyl)-2-methyl-7-[7-methyl-9,9-bis(pent-4-enyl)fluoren-2-yl]fluorene;molecular hydrogen
PubChem CID158079818
Molecular FormulaC50H58
Molecular Weight659.01 g/mol
Exact Mass658.45
IUPAC Name9,9-bis(hexa-1,3,5-triynyl)-2-methyl-7-[7-methyl-9,9-bis(pent-4-enyl)fluoren-2-yl]fluorene;molecular hydrogen
SMILESC#CC#CC#CC1(C#CC#CC#C)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCC=C)(CCCC=C)c3cc(C)ccc3-4)cc21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C50H38.10H2/c1-7-11-15-19-31-50(32-20-16-12-8-2)46-34-38(6)22-26-42(46)44-28-24-40(36-48(44)50)39-23-27-43-41-25-21-37(5)33-45(41)49(47(43)35-39,29-17-13-9-3)30-18-14-10-4;;;;;;;;;;/h1-2,9-10,21-28,33-36H,3-4,13-14,17-18,29-30H2,5-6H3;10*1H
InChIKeyFMUVRNFNEOYMOH-UHFFFAOYSA-N
XLogP12.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.01
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-[9,9-bis(octa-1,3,5,7-tetraynyl)-7-[12-(2-phenylphenyl)chrysen-6-yl]fluoren-2-yl]-9,9-dibutyl-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine
CID 168837068
2-iodo-7-methyl-9,9-bis(pent-4-enyl)fluorene
CID 135164402
[7-methyl-9,9-bis(pent-4-enyl)fluoren-2-yl]methanethiol
CID 134368482
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
9,9-bis[(4-ethenylphenyl)methyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
CID 59687234
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid
CID 134524624
5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine
CID 58904109
(6S,8R,17S,19R)-11,14,22,26-tetramethyl-7-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-18-(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrol
CID 58647271
2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene
CID 58720499

Frequently Asked Questions

What is the IUPAC name of 9,9-bis(hexa-1,3,5-triynyl)-2-methyl-7-[7-methyl-9,9-bis(pent-4-enyl)fluoren-2-yl]fluorene;molecular hydrogen?
The IUPAC name of 9,9-bis(hexa-1,3,5-triynyl)-2-methyl-7-[7-methyl-9,9-bis(pent-4-enyl)fluoren-2-yl]fluorene;molecular hydrogen (CID 158079818) is 9,9-bis(hexa-1,3,5-triynyl)-2-methyl-7-[7-methyl-9,9-bis(pent-4-enyl)fluoren-2-yl]fluorene;molecular hydrogen.
What is the SMILES notation for 9,9-bis(hexa-1,3,5-triynyl)-2-methyl-7-[7-methyl-9,9-bis(pent-4-enyl)fluoren-2-yl]fluorene;molecular hydrogen?
The canonical SMILES for 9,9-bis(hexa-1,3,5-triynyl)-2-methyl-7-[7-methyl-9,9-bis(pent-4-enyl)fluoren-2-yl]fluorene;molecular hydrogen is C#CC#CC#CC1(C#CC#CC#C)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCC=C)(CCCC=C)c3cc(C)ccc3-4)cc21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 9,9-bis(hexa-1,3,5-triynyl)-2-methyl-7-[7-methyl-9,9-bis(pent-4-enyl)fluoren-2-yl]fluorene;molecular hydrogen?
The InChIKey is FMUVRNFNEOYMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38.10H2/c1-7-11-15-19-31-50(32-20-16-12-8-2)46-34-38(6)22-26-42(46)44-28-24-40(36-48(44)50)39-23-27-43-41-25-21-37(5)33-45(41)49(47(43)35-39,29-17-13-9-3)30-18-14-10-4;;;;;;;;;;/h1-2,9-10,21-28,33-36H,3-4,13-14,17-18,29-30H2,5-6H3;10*1H.
What are the key properties of 9,9-bis(hexa-1,3,5-triynyl)-2-methyl-7-[7-methyl-9,9-bis(pent-4-enyl)fluoren-2-yl]fluorene;molecular hydrogen?
9,9-bis(hexa-1,3,5-triynyl)-2-methyl-7-[7-methyl-9,9-bis(pent-4-enyl)fluoren-2-yl]fluorene;molecular hydrogen has a molecular weight of 659.01 g/mol, XLogP of 12.96, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis(hexa-1,3,5-triynyl)-2-methyl-7-[7-methyl-9,9-bis(pent-4-enyl)fluoren-2-yl]fluorene;molecular hydrogen is sourced from PubChem (CID 158079818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).