11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene

C54H36 — CID 135036112

IUPAC11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene
SMILESc1ccc(-c2cc3ccc2-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc-3cc2)cc1
InChIInChI=1S/C54H36/c1-2-4-50(5-3-1)54-36-52-34-35-53(54)51-32-30-48(31-33-51)46-24-22-44(23-25-46)42-16-14-40(15-17-42)38-8-6-37(7-9-38)39-10-12-41(13-11-39)43-18-20-45(21-19-43)47-26-28-49(52)29-27-47/h1-36H/b39-37-,40-38-,43-41-,44-42-,47-45-,48-46-,52-49-,53-51-
InChIKeyCRJDUJGPNGNIBT-KOMQLHTLSA-N
MW684.88 g/mol
LogP15.00
Rot. Bonds1

About 11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene

11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene (PubChem CID 135036112) has the molecular formula C54H36 and a molecular weight of 684.88 g/mol. Its IUPAC name is 11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene.

Molecular Properties

Compound Name11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene
PubChem CID135036112
Molecular FormulaC54H36
Molecular Weight684.88 g/mol
Exact Mass684.28
IUPAC Name11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene
SMILESc1ccc(-c2cc3ccc2-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc-3cc2)cc1
InChIInChI=1S/C54H36/c1-2-4-50(5-3-1)54-36-52-34-35-53(54)51-32-30-48(31-33-51)46-24-22-44(23-25-46)42-16-14-40(15-17-42)38-8-6-37(7-9-38)39-10-12-41(13-11-39)43-18-20-45(21-19-43)47-26-28-49(52)29-27-47/h1-36H/b39-37-,40-38-,43-41-,44-42-,47-45-,48-46-,52-49-,53-51-
InChIKeyCRJDUJGPNGNIBT-KOMQLHTLSA-N
XLogP15.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.88
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene with MolForge

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Related Compounds

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2,4,6-tris(2,4-diphenylphenyl)-1,3,5-triazine
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1-(2,4-diphenylphenyl)-3-methyl-5-phenylbenzene
CID 140710828
2-(4-methoxyphenyl)-1,4-diphenylbenzene
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4-(3-methylphenyl)-1,2-diphenylbenzene
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CID 171052509

Frequently Asked Questions

What is the IUPAC name of 11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene?
The IUPAC name of 11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene (CID 135036112) is 11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene.
What is the SMILES notation for 11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene?
The canonical SMILES for 11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene is c1ccc(-c2cc3ccc2-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc-3cc2)cc1.
What is the InChIKey of 11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene?
The InChIKey is CRJDUJGPNGNIBT-KOMQLHTLSA-N. The full InChI is InChI=1S/C54H36/c1-2-4-50(5-3-1)54-36-52-34-35-53(54)51-32-30-48(31-33-51)46-24-22-44(23-25-46)42-16-14-40(15-17-42)38-8-6-37(7-9-38)39-10-12-41(13-11-39)43-18-20-45(21-19-43)47-26-28-49(52)29-27-47/h1-36H/b39-37-,40-38-,43-41-,44-42-,47-45-,48-46-,52-49-,53-51-.
What are the key properties of 11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene?
11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene has a molecular weight of 684.88 g/mol, XLogP of 15.00, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene is sourced from PubChem (CID 135036112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).