tri(propan-2-yl)-[6-[2,3,6,7-tetrakis(2-ethylhexoxy)-10-[6-tri(propan-2-yl)silylhexa-1,3,5-triynyl]phenanthren-9-yl]hexa-1,3,5-triynyl]silane

C76H114O4Si2 — CID 177491066

IUPACtri(propan-2-yl)-[6-[2,3,6,7-tetrakis(2-ethylhexoxy)-10-[6-tri(propan-2-yl)silylhexa-1,3,5-triynyl]phenanthren-9-yl]hexa-1,3,5-triynyl]silane
SMILESCCCCC(CC)COc1cc2c(C#CC#CC#C[Si](C(C)C)(C(C)C)C(C)C)c(C#CC#CC#C[Si](C(C)C)(C(C)C)C(C)C)c3cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc3c2cc1OCC(CC)CCCC
InChIInChI=1S/C76H114O4Si2/c1-21-29-41-63(25-5)53-77-73-49-69-67(45-37-33-35-39-47-81(57(9)10,58(11)12)59(13)14)68(46-38-34-36-40-48-82(60(15)16,61(17)18)62(19)20)70-50-74(78-54-64(26-6)42-30-22-2)76(80-56-66(28-8)44-32-24-4)52-72(70)71(69)51-75(73)79-55-65(27-7)43-31-23-3/h49-52,57-66H,21-32,41-44,53-56H2,1-20H3
InChIKeyPHXINJMMGNTQKW-UHFFFAOYSA-N
MW1147.92 g/mol
LogP21.53
Rot. Bonds34

About tri(propan-2-yl)-[6-[2,3,6,7-tetrakis(2-ethylhexoxy)-10-[6-tri(propan-2-yl)silylhexa-1,3,5-triynyl]phenanthren-9-yl]hexa-1,3,5-triynyl]silane

tri(propan-2-yl)-[6-[2,3,6,7-tetrakis(2-ethylhexoxy)-10-[6-tri(propan-2-yl)silylhexa-1,3,5-triynyl]phenanthren-9-yl]hexa-1,3,5-triynyl]silane (PubChem CID 177491066) has the molecular formula C76H114O4Si2 and a molecular weight of 1147.92 g/mol. Its IUPAC name is tri(propan-2-yl)-[6-[2,3,6,7-tetrakis(2-ethylhexoxy)-10-[6-tri(propan-2-yl)silylhexa-1,3,5-triynyl]phenanthren-9-yl]hexa-1,3,5-triynyl]silane.

Molecular Properties

Compound Nametri(propan-2-yl)-[6-[2,3,6,7-tetrakis(2-ethylhexoxy)-10-[6-tri(propan-2-yl)silylhexa-1,3,5-triynyl]phenanthren-9-yl]hexa-1,3,5-triynyl]silane
PubChem CID177491066
Molecular FormulaC76H114O4Si2
Molecular Weight1147.92 g/mol
Exact Mass1146.83
IUPAC Nametri(propan-2-yl)-[6-[2,3,6,7-tetrakis(2-ethylhexoxy)-10-[6-tri(propan-2-yl)silylhexa-1,3,5-triynyl]phenanthren-9-yl]hexa-1,3,5-triynyl]silane
SMILESCCCCC(CC)COc1cc2c(C#CC#CC#C[Si](C(C)C)(C(C)C)C(C)C)c(C#CC#CC#C[Si](C(C)C)(C(C)C)C(C)C)c3cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc3c2cc1OCC(CC)CCCC
InChIInChI=1S/C76H114O4Si2/c1-21-29-41-63(25-5)53-77-73-49-69-67(45-37-33-35-39-47-81(57(9)10,58(11)12)59(13)14)68(46-38-34-36-40-48-82(60(15)16,61(17)18)62(19)20)70-50-74(78-54-64(26-6)42-30-22-2)76(80-56-66(28-8)44-32-24-4)52-72(70)71(69)51-75(73)79-55-65(27-7)43-31-23-3/h49-52,57-66H,21-32,41-44,53-56H2,1-20H3
InChIKeyPHXINJMMGNTQKW-UHFFFAOYSA-N
XLogP21.53
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.92
LogP ≤ 521.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

14,15-bis(2-ethylhexoxy)-4,9-dimethyl-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
CID 90361979
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
2-[2-[4-[4,5-dioctoxy-2-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]-4,5-dioctoxyphenyl]ethynyl-tri(propan-2-yl)silane
CID 15528898
16,17-bis(2-ethylhexoxy)-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene
CID 122378121
9,10-bis(2-ethylhexoxy)-2,7-diiodo-3,6-dimethoxyphenanthrene
CID 91392165
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile
CID 5479081
2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile
CID 139037210
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
6-(2-ethylhexoxy)-2-propan-2-ylpyrimidin-4-amine
CID 80966278
1-(2-ethylhexoxy)-2-iodobenzene
CID 63531465

Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)-[6-[2,3,6,7-tetrakis(2-ethylhexoxy)-10-[6-tri(propan-2-yl)silylhexa-1,3,5-triynyl]phenanthren-9-yl]hexa-1,3,5-triynyl]silane?
The IUPAC name of tri(propan-2-yl)-[6-[2,3,6,7-tetrakis(2-ethylhexoxy)-10-[6-tri(propan-2-yl)silylhexa-1,3,5-triynyl]phenanthren-9-yl]hexa-1,3,5-triynyl]silane (CID 177491066) is tri(propan-2-yl)-[6-[2,3,6,7-tetrakis(2-ethylhexoxy)-10-[6-tri(propan-2-yl)silylhexa-1,3,5-triynyl]phenanthren-9-yl]hexa-1,3,5-triynyl]silane.
What is the SMILES notation for tri(propan-2-yl)-[6-[2,3,6,7-tetrakis(2-ethylhexoxy)-10-[6-tri(propan-2-yl)silylhexa-1,3,5-triynyl]phenanthren-9-yl]hexa-1,3,5-triynyl]silane?
The canonical SMILES for tri(propan-2-yl)-[6-[2,3,6,7-tetrakis(2-ethylhexoxy)-10-[6-tri(propan-2-yl)silylhexa-1,3,5-triynyl]phenanthren-9-yl]hexa-1,3,5-triynyl]silane is CCCCC(CC)COc1cc2c(C#CC#CC#C[Si](C(C)C)(C(C)C)C(C)C)c(C#CC#CC#C[Si](C(C)C)(C(C)C)C(C)C)c3cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc3c2cc1OCC(CC)CCCC.
What is the InChIKey of tri(propan-2-yl)-[6-[2,3,6,7-tetrakis(2-ethylhexoxy)-10-[6-tri(propan-2-yl)silylhexa-1,3,5-triynyl]phenanthren-9-yl]hexa-1,3,5-triynyl]silane?
The InChIKey is PHXINJMMGNTQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H114O4Si2/c1-21-29-41-63(25-5)53-77-73-49-69-67(45-37-33-35-39-47-81(57(9)10,58(11)12)59(13)14)68(46-38-34-36-40-48-82(60(15)16,61(17)18)62(19)20)70-50-74(78-54-64(26-6)42-30-22-2)76(80-56-66(28-8)44-32-24-4)52-72(70)71(69)51-75(73)79-55-65(27-7)43-31-23-3/h49-52,57-66H,21-32,41-44,53-56H2,1-20H3.
What are the key properties of tri(propan-2-yl)-[6-[2,3,6,7-tetrakis(2-ethylhexoxy)-10-[6-tri(propan-2-yl)silylhexa-1,3,5-triynyl]phenanthren-9-yl]hexa-1,3,5-triynyl]silane?
tri(propan-2-yl)-[6-[2,3,6,7-tetrakis(2-ethylhexoxy)-10-[6-tri(propan-2-yl)silylhexa-1,3,5-triynyl]phenanthren-9-yl]hexa-1,3,5-triynyl]silane has a molecular weight of 1147.92 g/mol, XLogP of 21.53, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)-[6-[2,3,6,7-tetrakis(2-ethylhexoxy)-10-[6-tri(propan-2-yl)silylhexa-1,3,5-triynyl]phenanthren-9-yl]hexa-1,3,5-triynyl]silane is sourced from PubChem (CID 177491066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).