30-octa-1,3,5,7-tetraynoxy-34-octoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione

C50H32O4 — CID 59194257

IUPAC30-octa-1,3,5,7-tetraynoxy-34-octoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione
SMILESC#CC#CC#CC#COc1cc2c3c(ccc4c5ccc6c7c(cc(OCCCCCCCC)c(c1c34)c75)-c1ccccc1C6=O)C(=O)c1ccccc1-2
InChIInChI=1S/C50H32O4/c1-3-5-7-9-11-17-27-53-41-29-39-31-19-13-15-21-35(31)49(51)37-25-23-33-34-24-26-38-44-40(32-20-14-16-22-36(32)50(38)52)30-42(54-28-18-12-10-8-6-4-2)48(46(34)44)47(41)45(33)43(37)39/h1,13-16,19-26,29-30H,4,6,8,10,12,18,28H2,2H3
InChIKeyQFFWTYQSCLBOAI-UHFFFAOYSA-N
MW696.80 g/mol
LogP10.88
Rot. Bonds9

About 30-octa-1,3,5,7-tetraynoxy-34-octoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione

30-octa-1,3,5,7-tetraynoxy-34-octoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione (PubChem CID 59194257) has the molecular formula C50H32O4 and a molecular weight of 696.80 g/mol. Its IUPAC name is 30-octa-1,3,5,7-tetraynoxy-34-octoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione.

Molecular Properties

Compound Name30-octa-1,3,5,7-tetraynoxy-34-octoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione
PubChem CID59194257
Molecular FormulaC50H32O4
Molecular Weight696.80 g/mol
Exact Mass696.23
IUPAC Name30-octa-1,3,5,7-tetraynoxy-34-octoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione
SMILESC#CC#CC#CC#COc1cc2c3c(ccc4c5ccc6c7c(cc(OCCCCCCCC)c(c1c34)c75)-c1ccccc1C6=O)C(=O)c1ccccc1-2
InChIInChI=1S/C50H32O4/c1-3-5-7-9-11-17-27-53-41-29-39-31-19-13-15-21-35(31)49(51)37-25-23-33-34-24-26-38-44-40(32-20-14-16-22-36(32)50(38)52)30-42(54-28-18-12-10-8-6-4-2)48(46(34)44)47(41)45(33)43(37)39/h1,13-16,19-26,29-30H,4,6,8,10,12,18,28H2,2H3
InChIKeyQFFWTYQSCLBOAI-UHFFFAOYSA-N
XLogP10.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.80
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 30-octa-1,3,5,7-tetraynoxy-34-octoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione with MolForge

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Related Compounds

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CID 90974840
2-[2-deca-1,3,5,7,9-pentaynoxy-5-decoxy-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)-2-octa-1,3,5,7-tetraynoxy-5-octoxyphenyl]thiophene
CID 90873107
2-deca-1,3,5,7,9-pentaynoxy-3-(2-decoxy-9-decylcarbazol-3-yl)-9-decylcarbazole;molecular hydrogen
CID 160532789
11-decoxy-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 118699608
2,3-dihexadecoxytetracene-5,12-dione
CID 86042647
2-(12-docosoxydodecoxy)fluoren-9-one
CID 66718989
nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene-12,21-dione
CID 8317
2-[5-[2-deca-1,3,5,7,9-pentaynoxy-5-decoxy-4-[5-(3-decyl-5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-3-decyl-5-methylthiophene;5-methyl-2-[5-[4-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-2-octa-1,3,5,7-tetraynoxy-5-octoxyphenyl]thiophen-2-yl]-3-octylthiophene
CID 91083523
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CID 23576559
1-[2-[6-(2-heptanoyl-4-phenylmethoxyphenyl)-5-hexa-1,3,5-triynoxy-1-hexoxynaphthalen-2-yl]-5-phenylmethoxyphenyl]heptan-1-one
CID 20754102
6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione
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2-octadecoxytetracene-5,12-dione
CID 19812763

Frequently Asked Questions

What is the IUPAC name of 30-octa-1,3,5,7-tetraynoxy-34-octoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione?
The IUPAC name of 30-octa-1,3,5,7-tetraynoxy-34-octoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione (CID 59194257) is 30-octa-1,3,5,7-tetraynoxy-34-octoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione.
What is the SMILES notation for 30-octa-1,3,5,7-tetraynoxy-34-octoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione?
The canonical SMILES for 30-octa-1,3,5,7-tetraynoxy-34-octoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione is C#CC#CC#CC#COc1cc2c3c(ccc4c5ccc6c7c(cc(OCCCCCCCC)c(c1c34)c75)-c1ccccc1C6=O)C(=O)c1ccccc1-2.
What is the InChIKey of 30-octa-1,3,5,7-tetraynoxy-34-octoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione?
The InChIKey is QFFWTYQSCLBOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32O4/c1-3-5-7-9-11-17-27-53-41-29-39-31-19-13-15-21-35(31)49(51)37-25-23-33-34-24-26-38-44-40(32-20-14-16-22-36(32)50(38)52)30-42(54-28-18-12-10-8-6-4-2)48(46(34)44)47(41)45(33)43(37)39/h1,13-16,19-26,29-30H,4,6,8,10,12,18,28H2,2H3.
What are the key properties of 30-octa-1,3,5,7-tetraynoxy-34-octoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione?
30-octa-1,3,5,7-tetraynoxy-34-octoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione has a molecular weight of 696.80 g/mol, XLogP of 10.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 30-octa-1,3,5,7-tetraynoxy-34-octoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione is sourced from PubChem (CID 59194257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).