2,12,14-tris[2,6-di(propan-2-yl)phenyl]-6,6,7,7,8,8,18,18,19,19,20,20-dodecamethyl-24-(2-propan-2-ylphenyl)hexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,9,11,13,15,17(21),22-nonaene

C81H102 — CID 140777675

IUPAC2,12,14-tris[2,6-di(propan-2-yl)phenyl]-6,6,7,7,8,8,18,18,19,19,20,20-dodecamethyl-24-(2-propan-2-ylphenyl)hexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,9,11,13,15,17(21),22-nonaene
SMILESCC(C)c1ccccc1-c1c2cc3c(cc2c(-c2c(C(C)C)cccc2C(C)C)c2c(-c4c(C(C)C)cccc4C(C)C)c4cc5c(cc4c(-c4c(C(C)C)cccc4C(C)C)c12)C(C)(C)C(C)(C)C5(C)C)C(C)(C)C(C)(C)C3(C)C
InChIInChI=1S/C81H102/c1-44(2)51-32-27-28-33-58(51)70-59-40-63-64(77(17,18)80(23,24)76(63,15)16)41-60(59)72(68-54(47(7)8)36-30-37-55(68)48(9)10)75-73(69-56(49(11)12)38-31-39-57(69)50(13)14)62-43-66-65(78(19,20)81(25,26)79(66,21)22)42-61(62)71(74(70)75)67-52(45(3)4)34-29-35-53(67)46(5)6/h27-50H,1-26H3
InChIKeyUIIONZHOQGKITL-UHFFFAOYSA-N
MW1075.71 g/mol
LogP24.87
Rot. Bonds11

About 2,12,14-tris[2,6-di(propan-2-yl)phenyl]-6,6,7,7,8,8,18,18,19,19,20,20-dodecamethyl-24-(2-propan-2-ylphenyl)hexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,9,11,13,15,17(21),22-nonaene

2,12,14-tris[2,6-di(propan-2-yl)phenyl]-6,6,7,7,8,8,18,18,19,19,20,20-dodecamethyl-24-(2-propan-2-ylphenyl)hexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,9,11,13,15,17(21),22-nonaene (PubChem CID 140777675) has the molecular formula C81H102 and a molecular weight of 1075.71 g/mol. Its IUPAC name is 2,12,14-tris[2,6-di(propan-2-yl)phenyl]-6,6,7,7,8,8,18,18,19,19,20,20-dodecamethyl-24-(2-propan-2-ylphenyl)hexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,9,11,13,15,17(21),22-nonaene.

Molecular Properties

Compound Name2,12,14-tris[2,6-di(propan-2-yl)phenyl]-6,6,7,7,8,8,18,18,19,19,20,20-dodecamethyl-24-(2-propan-2-ylphenyl)hexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,9,11,13,15,17(21),22-nonaene
PubChem CID140777675
Molecular FormulaC81H102
Molecular Weight1075.71 g/mol
Exact Mass1074.80
IUPAC Name2,12,14-tris[2,6-di(propan-2-yl)phenyl]-6,6,7,7,8,8,18,18,19,19,20,20-dodecamethyl-24-(2-propan-2-ylphenyl)hexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,9,11,13,15,17(21),22-nonaene
SMILESCC(C)c1ccccc1-c1c2cc3c(cc2c(-c2c(C(C)C)cccc2C(C)C)c2c(-c4c(C(C)C)cccc4C(C)C)c4cc5c(cc4c(-c4c(C(C)C)cccc4C(C)C)c12)C(C)(C)C(C)(C)C5(C)C)C(C)(C)C(C)(C)C3(C)C
InChIInChI=1S/C81H102/c1-44(2)51-32-27-28-33-58(51)70-59-40-63-64(77(17,18)80(23,24)76(63,15)16)41-60(59)72(68-54(47(7)8)36-30-37-55(68)48(9)10)75-73(69-56(49(11)12)38-31-39-57(69)50(13)14)62-43-66-65(78(19,20)81(25,26)79(66,21)22)42-61(62)71(74(70)75)67-52(45(3)4)34-29-35-53(67)46(5)6/h27-50H,1-26H3
InChIKeyUIIONZHOQGKITL-UHFFFAOYSA-N
XLogP24.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.71
LogP ≤ 524.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,12,14-tris[2,6-di(propan-2-yl)phenyl]-6,6,7,7,8,8,18,18,19,19,20,20-dodecamethyl-24-(2-propan-2-ylphenyl)hexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,9,11,13,15,17(21),22-nonaene with MolForge

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6,6,7,7,8,8-hexamethyl-18-(10-naphthalen-2-ylanthracen-9-yl)pentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1,3,5(9),10,12,14(19),15,17,20-nonaene
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5,5-dimethyl-8,25,32-triphenyl-20,37-di(propan-2-yl)undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18,20,22,24,26,28,30,32,34,36,39-icosaene
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Frequently Asked Questions

What is the IUPAC name of 2,12,14-tris[2,6-di(propan-2-yl)phenyl]-6,6,7,7,8,8,18,18,19,19,20,20-dodecamethyl-24-(2-propan-2-ylphenyl)hexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,9,11,13,15,17(21),22-nonaene?
The IUPAC name of 2,12,14-tris[2,6-di(propan-2-yl)phenyl]-6,6,7,7,8,8,18,18,19,19,20,20-dodecamethyl-24-(2-propan-2-ylphenyl)hexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,9,11,13,15,17(21),22-nonaene (CID 140777675) is 2,12,14-tris[2,6-di(propan-2-yl)phenyl]-6,6,7,7,8,8,18,18,19,19,20,20-dodecamethyl-24-(2-propan-2-ylphenyl)hexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,9,11,13,15,17(21),22-nonaene.
What is the SMILES notation for 2,12,14-tris[2,6-di(propan-2-yl)phenyl]-6,6,7,7,8,8,18,18,19,19,20,20-dodecamethyl-24-(2-propan-2-ylphenyl)hexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,9,11,13,15,17(21),22-nonaene?
The canonical SMILES for 2,12,14-tris[2,6-di(propan-2-yl)phenyl]-6,6,7,7,8,8,18,18,19,19,20,20-dodecamethyl-24-(2-propan-2-ylphenyl)hexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,9,11,13,15,17(21),22-nonaene is CC(C)c1ccccc1-c1c2cc3c(cc2c(-c2c(C(C)C)cccc2C(C)C)c2c(-c4c(C(C)C)cccc4C(C)C)c4cc5c(cc4c(-c4c(C(C)C)cccc4C(C)C)c12)C(C)(C)C(C)(C)C5(C)C)C(C)(C)C(C)(C)C3(C)C.
What is the InChIKey of 2,12,14-tris[2,6-di(propan-2-yl)phenyl]-6,6,7,7,8,8,18,18,19,19,20,20-dodecamethyl-24-(2-propan-2-ylphenyl)hexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,9,11,13,15,17(21),22-nonaene?
The InChIKey is UIIONZHOQGKITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H102/c1-44(2)51-32-27-28-33-58(51)70-59-40-63-64(77(17,18)80(23,24)76(63,15)16)41-60(59)72(68-54(47(7)8)36-30-37-55(68)48(9)10)75-73(69-56(49(11)12)38-31-39-57(69)50(13)14)62-43-66-65(78(19,20)81(25,26)79(66,21)22)42-61(62)71(74(70)75)67-52(45(3)4)34-29-35-53(67)46(5)6/h27-50H,1-26H3.
What are the key properties of 2,12,14-tris[2,6-di(propan-2-yl)phenyl]-6,6,7,7,8,8,18,18,19,19,20,20-dodecamethyl-24-(2-propan-2-ylphenyl)hexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,9,11,13,15,17(21),22-nonaene?
2,12,14-tris[2,6-di(propan-2-yl)phenyl]-6,6,7,7,8,8,18,18,19,19,20,20-dodecamethyl-24-(2-propan-2-ylphenyl)hexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,9,11,13,15,17(21),22-nonaene has a molecular weight of 1075.71 g/mol, XLogP of 24.87, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12,14-tris[2,6-di(propan-2-yl)phenyl]-6,6,7,7,8,8,18,18,19,19,20,20-dodecamethyl-24-(2-propan-2-ylphenyl)hexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,9,11,13,15,17(21),22-nonaene is sourced from PubChem (CID 140777675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).