31-tert-butyl-9-(2,6-dimethylphenyl)-5,21-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30-hexadecaene

C58H44 — CID 91352257

IUPAC31-tert-butyl-9-(2,6-dimethylphenyl)-5,21-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30-hexadecaene
SMILESCc1cccc(C)c1-c1ccc2c(-c3ccccc3)c3cc4c(cc3cc2c1)C1=CC=C2c3c(cc5ccccc5c3-c3ccccc3)C3=C(C(C)(C)C)C=C4C1C23
InChIInChI=1S/C58H44/c1-33-15-14-16-34(2)51(33)38-23-24-42-39(27-38)28-40-30-46-43-25-26-44-55-49(29-37-21-12-13-22-41(37)53(55)36-19-10-7-11-20-36)56-50(58(3,4)5)32-48(54(43)57(44)56)47(46)31-45(40)52(42)35-17-8-6-9-18-35/h6-32,54,57H,1-5H3
InChIKeyAROKQIKJAMXRGO-UHFFFAOYSA-N
MW740.99 g/mol
LogP15.70
Rot. Bonds3

About 31-tert-butyl-9-(2,6-dimethylphenyl)-5,21-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30-hexadecaene

31-tert-butyl-9-(2,6-dimethylphenyl)-5,21-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30-hexadecaene (PubChem CID 91352257) has the molecular formula C58H44 and a molecular weight of 740.99 g/mol. Its IUPAC name is 31-tert-butyl-9-(2,6-dimethylphenyl)-5,21-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30-hexadecaene.

Molecular Properties

Compound Name31-tert-butyl-9-(2,6-dimethylphenyl)-5,21-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30-hexadecaene
PubChem CID91352257
Molecular FormulaC58H44
Molecular Weight740.99 g/mol
Exact Mass740.34
IUPAC Name31-tert-butyl-9-(2,6-dimethylphenyl)-5,21-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30-hexadecaene
SMILESCc1cccc(C)c1-c1ccc2c(-c3ccccc3)c3cc4c(cc3cc2c1)C1=CC=C2c3c(cc5ccccc5c3-c3ccccc3)C3=C(C(C)(C)C)C=C4C1C23
InChIInChI=1S/C58H44/c1-33-15-14-16-34(2)51(33)38-23-24-42-39(27-38)28-40-30-46-43-25-26-44-55-49(29-37-21-12-13-22-41(37)53(55)36-19-10-7-11-20-36)56-50(58(3,4)5)32-48(54(43)57(44)56)47(46)31-45(40)52(42)35-17-8-6-9-18-35/h6-32,54,57H,1-5H3
InChIKeyAROKQIKJAMXRGO-UHFFFAOYSA-N
XLogP15.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.99
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 31-tert-butyl-9-(2,6-dimethylphenyl)-5,21-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30-hexadecaene with MolForge

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Related Compounds

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5-(2-cyclohexa-1,3-dien-1-ylphenyl)-17,18-dimethyl-12-phenyl-28-(3-phenylphenyl)nonacyclo[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
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3,14-bis(3,5-ditert-butylphenyl)-22,23-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
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2,6-dinaphthalen-1-yl-9-phenanthren-2-ylanthracene
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tetrakis(2,2-dimethylpropane);tris(9,10-diphenylanthracene);ethane;naphthalene;9-phenylanthracene;toluene
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9-phenanthren-2-yl-2,6-bis(3-phenanthren-2-ylphenyl)anthracene
CID 143896847
9-(3-anthracen-9-ylphenyl)-10-phenylanthracene
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9-(4-tert-butylphenyl)-10-(4-methylphenyl)anthracene;2,6-dimethyl-9-(4-methylphenyl)anthracene;2,3,6,7-tetramethyl-9-(4-methylphenyl)anthracene;2,3,6,7-tetramethyl-9-(4-methylphenyl)-10-phenylanthracene
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17-(3-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-31-methoxy-5-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(33),17,19(34),20,22,24,26,28,30-heptadecaene
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Frequently Asked Questions

What is the IUPAC name of 31-tert-butyl-9-(2,6-dimethylphenyl)-5,21-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30-hexadecaene?
The IUPAC name of 31-tert-butyl-9-(2,6-dimethylphenyl)-5,21-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30-hexadecaene (CID 91352257) is 31-tert-butyl-9-(2,6-dimethylphenyl)-5,21-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30-hexadecaene.
What is the SMILES notation for 31-tert-butyl-9-(2,6-dimethylphenyl)-5,21-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30-hexadecaene?
The canonical SMILES for 31-tert-butyl-9-(2,6-dimethylphenyl)-5,21-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30-hexadecaene is Cc1cccc(C)c1-c1ccc2c(-c3ccccc3)c3cc4c(cc3cc2c1)C1=CC=C2c3c(cc5ccccc5c3-c3ccccc3)C3=C(C(C)(C)C)C=C4C1C23.
What is the InChIKey of 31-tert-butyl-9-(2,6-dimethylphenyl)-5,21-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30-hexadecaene?
The InChIKey is AROKQIKJAMXRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44/c1-33-15-14-16-34(2)51(33)38-23-24-42-39(27-38)28-40-30-46-43-25-26-44-55-49(29-37-21-12-13-22-41(37)53(55)36-19-10-7-11-20-36)56-50(58(3,4)5)32-48(54(43)57(44)56)47(46)31-45(40)52(42)35-17-8-6-9-18-35/h6-32,54,57H,1-5H3.
What are the key properties of 31-tert-butyl-9-(2,6-dimethylphenyl)-5,21-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30-hexadecaene?
31-tert-butyl-9-(2,6-dimethylphenyl)-5,21-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30-hexadecaene has a molecular weight of 740.99 g/mol, XLogP of 15.70, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 31-tert-butyl-9-(2,6-dimethylphenyl)-5,21-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30-hexadecaene is sourced from PubChem (CID 91352257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).