3,19,30,37-tetrakis(3,5-ditert-butylphenyl)tetradecacyclo[22.21.2.225,28.15,9.02,20.04,18.010,15.021,46.026,42.027,39.029,38.031,36.043,47.016,50]pentaconta-1(45),2,4(18),5,7,9(50),10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene

About 3,19,30,37-tetrakis(3,5-ditert-butylphenyl)tetradecacyclo[22.21.2.225,28.15,9.02,20.04,18.010,15.021,46.026,42.027,39.029,38.031,36.043,47.016,50]pentaconta-1(45),2,4(18),5,7,9(50),10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene

3,19,30,37-tetrakis(3,5-ditert-butylphenyl)tetradecacyclo[22.21.2.225,28.15,9.02,20.04,18.010,15.021,46.026,42.027,39.029,38.031,36.043,47.016,50]pentaconta-1(45),2,4(18),5,7,9(50),10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene (PubChem CID 123518961) has the molecular formula C106H104 and a molecular weight of 1378.00 g/mol. Its IUPAC name is 3,19,30,37-tetrakis(3,5-ditert-butylphenyl)tetradecacyclo[22.21.2.225,28.15,9.02,20.04,18.010,15.021,46.026,42.027,39.029,38.031,36.043,47.016,50]pentaconta-1(45),2,4(18),5,7,9(50),10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene.

Molecular Properties

Compound Name	3,19,30,37-tetrakis(3,5-ditert-butylphenyl)tetradecacyclo[22.21.2.225,28.15,9.02,20.04,18.010,15.021,46.026,42.027,39.029,38.031,36.043,47.016,50]pentaconta-1(45),2,4(18),5,7,9(50),10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene
PubChem CID	123518961
Molecular Formula	C106H104
Molecular Weight	1378.00 g/mol
Exact Mass	1376.81
IUPAC Name	3,19,30,37-tetrakis(3,5-ditert-butylphenyl)tetradecacyclo[22.21.2.225,28.15,9.02,20.04,18.010,15.021,46.026,42.027,39.029,38.031,36.043,47.016,50]pentaconta-1(45),2,4(18),5,7,9(50),10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene
SMILES	CC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc24)-c2ccc4c5ccc6c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)c8c(cc9c%10ccccc%10c%10cccc8c%109)c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)c7c7ccc(c8ccc-3c2c84)c5c76)cc(C(C)(C)C)c1
InChI	InChI=1S/C106H104/c1-99(2,3)61-44-57(45-62(52-61)100(4,5)6)85-72-32-27-28-33-73(72)86(58-46-63(101(7,8)9)53-64(47-58)102(10,11)12)96-80-41-37-75-77-39-43-82-93-81(42-38-76(91(77)93)74-36-40-79(95(85)96)92(80)90(74)75)97-87(59-48-65(103(13,14)15)54-66(49-59)104(16,17)18)84-56-83-70-31-26-25-30-69(70)71-34-29-35-78(89(71)83)94(84)88(98(82)97)60-50-67(105(19,20)21)55-68(51-60)106(22,23)24/h25-56H,1-24H3
InChIKey	JFBSMRLEIVUZLV-UHFFFAOYSA-N
XLogP	31.38
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	4
Heavy Atoms	106
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1378.00
LogP ≤ 5	31.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3,19,30,37-tetrakis(3,5-ditert-butylphenyl)tetradecacyclo[22.21.2.225,28.15,9.02,20.04,18.010,15.021,46.026,42.027,39.029,38.031,36.043,47.016,50]pentaconta-1(45),2,4(18),5,7,9(50),10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene?

The IUPAC name of 3,19,30,37-tetrakis(3,5-ditert-butylphenyl)tetradecacyclo[22.21.2.225,28.15,9.02,20.04,18.010,15.021,46.026,42.027,39.029,38.031,36.043,47.016,50]pentaconta-1(45),2,4(18),5,7,9(50),10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene (CID 123518961) is 3,19,30,37-tetrakis(3,5-ditert-butylphenyl)tetradecacyclo[22.21.2.225,28.15,9.02,20.04,18.010,15.021,46.026,42.027,39.029,38.031,36.043,47.016,50]pentaconta-1(45),2,4(18),5,7,9(50),10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene.

What is the SMILES notation for 3,19,30,37-tetrakis(3,5-ditert-butylphenyl)tetradecacyclo[22.21.2.225,28.15,9.02,20.04,18.010,15.021,46.026,42.027,39.029,38.031,36.043,47.016,50]pentaconta-1(45),2,4(18),5,7,9(50),10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene?

The canonical SMILES for 3,19,30,37-tetrakis(3,5-ditert-butylphenyl)tetradecacyclo[22.21.2.225,28.15,9.02,20.04,18.010,15.021,46.026,42.027,39.029,38.031,36.043,47.016,50]pentaconta-1(45),2,4(18),5,7,9(50),10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene is CC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc24)-c2ccc4c5ccc6c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)c8c(cc9c%10ccccc%10c%10cccc8c%109)c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)c7c7ccc(c8ccc-3c2c84)c5c76)cc(C(C)(C)C)c1.

What is the InChIKey of 3,19,30,37-tetrakis(3,5-ditert-butylphenyl)tetradecacyclo[22.21.2.225,28.15,9.02,20.04,18.010,15.021,46.026,42.027,39.029,38.031,36.043,47.016,50]pentaconta-1(45),2,4(18),5,7,9(50),10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene?

The InChIKey is JFBSMRLEIVUZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H104/c1-99(2,3)61-44-57(45-62(52-61)100(4,5)6)85-72-32-27-28-33-73(72)86(58-46-63(101(7,8)9)53-64(47-58)102(10,11)12)96-80-41-37-75-77-39-43-82-93-81(42-38-76(91(77)93)74-36-40-79(95(85)96)92(80)90(74)75)97-87(59-48-65(103(13,14)15)54-66(49-59)104(16,17)18)84-56-83-70-31-26-25-30-69(70)71-34-29-35-78(89(71)83)94(84)88(98(82)97)60-50-67(105(19,20)21)55-68(51-60)106(22,23)24/h25-56H,1-24H3.

What are the key properties of 3,19,30,37-tetrakis(3,5-ditert-butylphenyl)tetradecacyclo[22.21.2.225,28.15,9.02,20.04,18.010,15.021,46.026,42.027,39.029,38.031,36.043,47.016,50]pentaconta-1(45),2,4(18),5,7,9(50),10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene?

Where does this data come from?

All data for 3,19,30,37-tetrakis(3,5-ditert-butylphenyl)tetradecacyclo[22.21.2.225,28.15,9.02,20.04,18.010,15.021,46.026,42.027,39.029,38.031,36.043,47.016,50]pentaconta-1(45),2,4(18),5,7,9(50),10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene is sourced from PubChem (CID 123518961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).