3,14-bis(3,5-ditert-butylphenyl)-21,28-dimethyl-24-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27,30-hexadecaene

C70H68 — CID 90755650

IUPAC3,14-bis(3,5-ditert-butylphenyl)-21,28-dimethyl-24-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27,30-hexadecaene
SMILESCc1c2c(c(C)c3cc(-c4ccccc4)ccc13)C1=CC=C3c4c(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5cc6ccccc6cc5c4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)C4=CC=C2C1C43
InChIInChI=1S/C70H68/c1-39-51-25-24-44(41-20-16-15-17-21-41)34-56(51)40(2)60-53-27-29-55-64-54(28-26-52(59(39)60)63(53)64)65-61(45-30-47(67(3,4)5)37-48(31-45)68(6,7)8)57-35-42-22-18-19-23-43(42)36-58(57)62(66(55)65)46-32-49(69(9,10)11)38-50(33-46)70(12,13)14/h15-38,63-64H,1-14H3
InChIKeySNEYTEQCVRJYGE-UHFFFAOYSA-N
MW909.31 g/mol
LogP19.47
Rot. Bonds3

About 3,14-bis(3,5-ditert-butylphenyl)-21,28-dimethyl-24-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27,30-hexadecaene

3,14-bis(3,5-ditert-butylphenyl)-21,28-dimethyl-24-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27,30-hexadecaene (PubChem CID 90755650) has the molecular formula C70H68 and a molecular weight of 909.31 g/mol. Its IUPAC name is 3,14-bis(3,5-ditert-butylphenyl)-21,28-dimethyl-24-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27,30-hexadecaene.

Molecular Properties

Compound Name3,14-bis(3,5-ditert-butylphenyl)-21,28-dimethyl-24-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27,30-hexadecaene
PubChem CID90755650
Molecular FormulaC70H68
Molecular Weight909.31 g/mol
Exact Mass908.53
IUPAC Name3,14-bis(3,5-ditert-butylphenyl)-21,28-dimethyl-24-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27,30-hexadecaene
SMILESCc1c2c(c(C)c3cc(-c4ccccc4)ccc13)C1=CC=C3c4c(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5cc6ccccc6cc5c4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)C4=CC=C2C1C43
InChIInChI=1S/C70H68/c1-39-51-25-24-44(41-20-16-15-17-21-41)34-56(51)40(2)60-53-27-29-55-64-54(28-26-52(59(39)60)63(53)64)65-61(45-30-47(67(3,4)5)37-48(31-45)68(6,7)8)57-35-42-22-18-19-23-43(42)36-58(57)62(66(55)65)46-32-49(69(9,10)11)38-50(33-46)70(12,13)14/h15-38,63-64H,1-14H3
InChIKeySNEYTEQCVRJYGE-UHFFFAOYSA-N
XLogP19.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.31
LogP ≤ 519.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,14-bis(3,5-ditert-butylphenyl)-21,28-dimethyl-24-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27,30-hexadecaene with MolForge

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Related Compounds

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CID 123435210
22-tert-butyl-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene
CID 123588432
2-tert-butyl-9,10-dinaphthalen-2-yl-6-phenylanthracene
CID 59342691
3,14-bis(3,5-ditert-butylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
CID 58282384
1,4-dimethyl-2,3-diphenylanthracene
CID 44632824
2,7-bis[4-(4-tert-butylphenyl)phenyl]-9,10-diphenylanthracene
CID 59745944
3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene
CID 91176682
10-methyl-2-naphthalen-2-yl-9-phenylanthracene
CID 144687142
2,5-dimethyl-12-phenyltetracene
CID 160669382
25-tert-butyl-21,28-bis(3,5-ditert-butylphenyl)-5,12-dinaphthalen-2-yl-3,8,14-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
CID 58282388
2-tert-butyl-6-(4-methoxyphenyl)-9,10-bis(4-phenylphenyl)anthracene
CID 59002256
3,19-bis(3,5-ditert-butylphenyl)-31-(2,6-dimethylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4,6(16),7,9,12,14,17,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39-henicosaene
CID 123563304

Frequently Asked Questions

What is the IUPAC name of 3,14-bis(3,5-ditert-butylphenyl)-21,28-dimethyl-24-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27,30-hexadecaene?
The IUPAC name of 3,14-bis(3,5-ditert-butylphenyl)-21,28-dimethyl-24-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27,30-hexadecaene (CID 90755650) is 3,14-bis(3,5-ditert-butylphenyl)-21,28-dimethyl-24-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27,30-hexadecaene.
What is the SMILES notation for 3,14-bis(3,5-ditert-butylphenyl)-21,28-dimethyl-24-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27,30-hexadecaene?
The canonical SMILES for 3,14-bis(3,5-ditert-butylphenyl)-21,28-dimethyl-24-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27,30-hexadecaene is Cc1c2c(c(C)c3cc(-c4ccccc4)ccc13)C1=CC=C3c4c(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5cc6ccccc6cc5c4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)C4=CC=C2C1C43.
What is the InChIKey of 3,14-bis(3,5-ditert-butylphenyl)-21,28-dimethyl-24-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27,30-hexadecaene?
The InChIKey is SNEYTEQCVRJYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H68/c1-39-51-25-24-44(41-20-16-15-17-21-41)34-56(51)40(2)60-53-27-29-55-64-54(28-26-52(59(39)60)63(53)64)65-61(45-30-47(67(3,4)5)37-48(31-45)68(6,7)8)57-35-42-22-18-19-23-43(42)36-58(57)62(66(55)65)46-32-49(69(9,10)11)38-50(33-46)70(12,13)14/h15-38,63-64H,1-14H3.
What are the key properties of 3,14-bis(3,5-ditert-butylphenyl)-21,28-dimethyl-24-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27,30-hexadecaene?
3,14-bis(3,5-ditert-butylphenyl)-21,28-dimethyl-24-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27,30-hexadecaene has a molecular weight of 909.31 g/mol, XLogP of 19.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14-bis(3,5-ditert-butylphenyl)-21,28-dimethyl-24-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27,30-hexadecaene is sourced from PubChem (CID 90755650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).