2,7-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,6-dioctoxy-9H-fluorene

C81H98O2 — CID 158084210

IUPAC2,7-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,6-dioctoxy-9H-fluorene
SMILESCCCCCCCCOc1cc2c(cc1-c1cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c1)Cc1cc(-c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)c(OCCCCCCCC)cc1-2
InChIInChI=1S/C81H98O2/c1-15-17-19-21-23-25-43-82-76-54-72-66(52-74(76)64-47-60(56-27-35-68(36-28-56)78(3,4)5)45-61(48-64)57-29-37-69(38-30-57)79(6,7)8)51-67-53-75(77(55-73(67)72)83-44-26-24-22-20-18-16-2)65-49-62(58-31-39-70(40-32-58)80(9,10)11)46-63(50-65)59-33-41-71(42-34-59)81(12,13)14/h27-42,45-50,52-55H,15-26,43-44,51H2,1-14H3
InChIKeyICRRJFZYPCUGCL-UHFFFAOYSA-N
MW1103.67 g/mol
LogP23.93
Rot. Bonds22

About 2,7-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,6-dioctoxy-9H-fluorene

2,7-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,6-dioctoxy-9H-fluorene (PubChem CID 158084210) has the molecular formula C81H98O2 and a molecular weight of 1103.67 g/mol. Its IUPAC name is 2,7-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,6-dioctoxy-9H-fluorene.

Molecular Properties

Compound Name2,7-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,6-dioctoxy-9H-fluorene
PubChem CID158084210
Molecular FormulaC81H98O2
Molecular Weight1103.67 g/mol
Exact Mass1102.76
IUPAC Name2,7-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,6-dioctoxy-9H-fluorene
SMILESCCCCCCCCOc1cc2c(cc1-c1cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c1)Cc1cc(-c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)c(OCCCCCCCC)cc1-2
InChIInChI=1S/C81H98O2/c1-15-17-19-21-23-25-43-82-76-54-72-66(52-74(76)64-47-60(56-27-35-68(36-28-56)78(3,4)5)45-61(48-64)57-29-37-69(38-30-57)79(6,7)8)51-67-53-75(77(55-73(67)72)83-44-26-24-22-20-18-16-2)65-49-62(58-31-39-70(40-32-58)80(9,10)11)46-63(50-65)59-33-41-71(42-34-59)81(12,13)14/h27-42,45-50,52-55H,15-26,43-44,51H2,1-14H3
InChIKeyICRRJFZYPCUGCL-UHFFFAOYSA-N
XLogP23.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.67
LogP ≤ 523.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,7-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,6-dioctoxy-9H-fluorene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,6,7-tetradodecoxy-10H-anthracen-9-one
CID 137441076
4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene
CID 56647445
5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 101413618
4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
CID 86054718
2-[4-[4-[3,5-bis[4-[4-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxybutoxy]phenyl]phenyl]phenoxy]butoxy]-3,6,7,10,11-pentahexoxytriphenylene
CID 122385356
2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
CID 132990482
9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol
CID 134982381
4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,5-dihexadecoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 177491486
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol
CID 135740037
[2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium
CID 20729269
5,14,23-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene-6,15,24-triol
CID 102447981

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,6-dioctoxy-9H-fluorene?
The IUPAC name of 2,7-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,6-dioctoxy-9H-fluorene (CID 158084210) is 2,7-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,6-dioctoxy-9H-fluorene.
What is the SMILES notation for 2,7-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,6-dioctoxy-9H-fluorene?
The canonical SMILES for 2,7-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,6-dioctoxy-9H-fluorene is CCCCCCCCOc1cc2c(cc1-c1cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c1)Cc1cc(-c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)c(OCCCCCCCC)cc1-2.
What is the InChIKey of 2,7-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,6-dioctoxy-9H-fluorene?
The InChIKey is ICRRJFZYPCUGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H98O2/c1-15-17-19-21-23-25-43-82-76-54-72-66(52-74(76)64-47-60(56-27-35-68(36-28-56)78(3,4)5)45-61(48-64)57-29-37-69(38-30-57)79(6,7)8)51-67-53-75(77(55-73(67)72)83-44-26-24-22-20-18-16-2)65-49-62(58-31-39-70(40-32-58)80(9,10)11)46-63(50-65)59-33-41-71(42-34-59)81(12,13)14/h27-42,45-50,52-55H,15-26,43-44,51H2,1-14H3.
What are the key properties of 2,7-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,6-dioctoxy-9H-fluorene?
2,7-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,6-dioctoxy-9H-fluorene has a molecular weight of 1103.67 g/mol, XLogP of 23.93, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[3,5-bis(4-tert-butylphenyl)phenyl]-3,6-dioctoxy-9H-fluorene is sourced from PubChem (CID 158084210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).