21,24-bis(3,5-ditert-butylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene

C70H64 — CID 123373194

IUPAC21,24-bis(3,5-ditert-butylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
SMILESCC(C)(C)c1cc(-c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c2-c2ccc4c5c(ccc-3c25)-c2cc3c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c3cc2-4)cc(C(C)(C)C)c1
InChIInChI=1S/C70H64/c1-67(2,3)45-33-43(34-46(37-45)68(4,5)6)49-27-28-50(44-35-47(69(7,8)9)38-48(36-44)70(10,11)12)64-56-32-30-54-58-40-60-59(39-57(58)53-29-31-55(63(49)64)66(56)65(53)54)61(41-21-15-13-16-22-41)51-25-19-20-26-52(51)62(60)42-23-17-14-18-24-42/h13-40H,1-12H3
InChIKeyJJHGWEQYZWYKTD-UHFFFAOYSA-N
MW905.28 g/mol
LogP20.30
Rot. Bonds4

About 21,24-bis(3,5-ditert-butylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene

21,24-bis(3,5-ditert-butylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene (PubChem CID 123373194) has the molecular formula C70H64 and a molecular weight of 905.28 g/mol. Its IUPAC name is 21,24-bis(3,5-ditert-butylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene.

Molecular Properties

Compound Name21,24-bis(3,5-ditert-butylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
PubChem CID123373194
Molecular FormulaC70H64
Molecular Weight905.28 g/mol
Exact Mass904.50
IUPAC Name21,24-bis(3,5-ditert-butylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
SMILESCC(C)(C)c1cc(-c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c2-c2ccc4c5c(ccc-3c25)-c2cc3c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c3cc2-4)cc(C(C)(C)C)c1
InChIInChI=1S/C70H64/c1-67(2,3)45-33-43(34-46(37-45)68(4,5)6)49-27-28-50(44-35-47(69(7,8)9)38-48(36-44)70(10,11)12)64-56-32-30-54-58-40-60-59(39-57(58)53-29-31-55(63(49)64)66(56)65(53)54)61(41-21-15-13-16-22-41)51-25-19-20-26-52(51)62(60)42-23-17-14-18-24-42/h13-40H,1-12H3
InChIKeyJJHGWEQYZWYKTD-UHFFFAOYSA-N
XLogP20.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.28
LogP ≤ 520.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 21,24-bis(3,5-ditert-butylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene with MolForge

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Related Compounds

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5,12-bis(3-tert-butylphenyl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479854
7,27-diphenyl-14,34-bis(2-phenylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(40),2,4,6,8,10,12,14,16,18,20(41),21,23(42),24,26,28,30,32,34,36,38,43-docosaene;7,34-diphenyl-14,27-bis(2-phenylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(42),39,43-docosaene;9,31-diphenyl-16,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2,4,6,8,10,12,14,16,18,20,22,24(45),25,27(46),28,30,32,34,36,38,40,42,47-tetracosaene;9,38-diphenyl-16,31-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(45),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42(46),43,47-tetracosaene
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3,6,7,10,17,20,21,24-octakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
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Frequently Asked Questions

What is the IUPAC name of 21,24-bis(3,5-ditert-butylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene?
The IUPAC name of 21,24-bis(3,5-ditert-butylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene (CID 123373194) is 21,24-bis(3,5-ditert-butylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene.
What is the SMILES notation for 21,24-bis(3,5-ditert-butylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene?
The canonical SMILES for 21,24-bis(3,5-ditert-butylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene is CC(C)(C)c1cc(-c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c2-c2ccc4c5c(ccc-3c25)-c2cc3c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c3cc2-4)cc(C(C)(C)C)c1.
What is the InChIKey of 21,24-bis(3,5-ditert-butylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene?
The InChIKey is JJHGWEQYZWYKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H64/c1-67(2,3)45-33-43(34-46(37-45)68(4,5)6)49-27-28-50(44-35-47(69(7,8)9)38-48(36-44)70(10,11)12)64-56-32-30-54-58-40-60-59(39-57(58)53-29-31-55(63(49)64)66(56)65(53)54)61(41-21-15-13-16-22-41)51-25-19-20-26-52(51)62(60)42-23-17-14-18-24-42/h13-40H,1-12H3.
What are the key properties of 21,24-bis(3,5-ditert-butylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene?
21,24-bis(3,5-ditert-butylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene has a molecular weight of 905.28 g/mol, XLogP of 20.30, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 21,24-bis(3,5-ditert-butylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene is sourced from PubChem (CID 123373194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).