33-dodecylheptacyclo[27.3.1.112,16.05,32.08,13.015,20.025,30]tetratriaconta-1(33),2,4,8,10,12,14,16(34),17,19,25(30),26,28,31-tetradecaen-6,21,23-triyne

C46H40 — CID 122220877

IUPAC33-dodecylheptacyclo[27.3.1.112,16.05,32.08,13.015,20.025,30]tetratriaconta-1(33),2,4,8,10,12,14,16(34),17,19,25(30),26,28,31-tetradecaen-6,21,23-triyne
SMILESCCCCCCCCCCCCc1c2cccc3c#cc#cc4cccc5cc6cccc(c#cc7cccc1c7cc32)c6cc45
InChIInChI=1S/C46H40/c1-2-3-4-5-6-7-8-9-10-11-26-40-41-27-16-22-35-19-13-12-18-34-20-14-24-38-31-39-25-15-21-36(44(39)32-43(34)38)29-30-37-23-17-28-42(40)46(37)33-45(35)41/h14-17,20-25,27-28,31-33H,2-11,26H2,1H3
InChIKeyWTCXHFDDGCCAAE-UHFFFAOYSA-N
MW592.83 g/mol
LogP12.99
Rot. Bonds11

About 33-dodecylheptacyclo[27.3.1.112,16.05,32.08,13.015,20.025,30]tetratriaconta-1(33),2,4,8,10,12,14,16(34),17,19,25(30),26,28,31-tetradecaen-6,21,23-triyne

33-dodecylheptacyclo[27.3.1.112,16.05,32.08,13.015,20.025,30]tetratriaconta-1(33),2,4,8,10,12,14,16(34),17,19,25(30),26,28,31-tetradecaen-6,21,23-triyne (PubChem CID 122220877) has the molecular formula C46H40 and a molecular weight of 592.83 g/mol. Its IUPAC name is 33-dodecylheptacyclo[27.3.1.112,16.05,32.08,13.015,20.025,30]tetratriaconta-1(33),2,4,8,10,12,14,16(34),17,19,25(30),26,28,31-tetradecaen-6,21,23-triyne.

Molecular Properties

Compound Name33-dodecylheptacyclo[27.3.1.112,16.05,32.08,13.015,20.025,30]tetratriaconta-1(33),2,4,8,10,12,14,16(34),17,19,25(30),26,28,31-tetradecaen-6,21,23-triyne
PubChem CID122220877
Molecular FormulaC46H40
Molecular Weight592.83 g/mol
Exact Mass592.31
IUPAC Name33-dodecylheptacyclo[27.3.1.112,16.05,32.08,13.015,20.025,30]tetratriaconta-1(33),2,4,8,10,12,14,16(34),17,19,25(30),26,28,31-tetradecaen-6,21,23-triyne
SMILESCCCCCCCCCCCCc1c2cccc3c#cc#cc4cccc5cc6cccc(c#cc7cccc1c7cc32)c6cc45
InChIInChI=1S/C46H40/c1-2-3-4-5-6-7-8-9-10-11-26-40-41-27-16-22-35-19-13-12-18-34-20-14-24-38-31-39-25-15-21-36(44(39)32-43(34)38)29-30-37-23-17-28-42(40)46(37)33-45(35)41/h14-17,20-25,27-28,31-33H,2-11,26H2,1H3
InChIKeyWTCXHFDDGCCAAE-UHFFFAOYSA-N
XLogP12.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.83
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 33-dodecylheptacyclo[27.3.1.112,16.05,32.08,13.015,20.025,30]tetratriaconta-1(33),2,4,8,10,12,14,16(34),17,19,25(30),26,28,31-tetradecaen-6,21,23-triyne with MolForge

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Related Compounds

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69,70,71,72-tetrabutyltridecacyclo[63.3.1.114,18.131,35.148,52.05,68.010,15.017,22.027,32.034,39.044,49.051,56.061,66]doheptaconta-1(69),2,4,10(15),11,13,16,18(72),19,21,27,29,31(71),32,34(39),35,37,44,46,48(70),49,51(56),52,54,61(66),62,64,67-octacosaen-6,8,23,25,40,42,57,59-octayne
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Frequently Asked Questions

What is the IUPAC name of 33-dodecylheptacyclo[27.3.1.112,16.05,32.08,13.015,20.025,30]tetratriaconta-1(33),2,4,8,10,12,14,16(34),17,19,25(30),26,28,31-tetradecaen-6,21,23-triyne?
The IUPAC name of 33-dodecylheptacyclo[27.3.1.112,16.05,32.08,13.015,20.025,30]tetratriaconta-1(33),2,4,8,10,12,14,16(34),17,19,25(30),26,28,31-tetradecaen-6,21,23-triyne (CID 122220877) is 33-dodecylheptacyclo[27.3.1.112,16.05,32.08,13.015,20.025,30]tetratriaconta-1(33),2,4,8,10,12,14,16(34),17,19,25(30),26,28,31-tetradecaen-6,21,23-triyne.
What is the SMILES notation for 33-dodecylheptacyclo[27.3.1.112,16.05,32.08,13.015,20.025,30]tetratriaconta-1(33),2,4,8,10,12,14,16(34),17,19,25(30),26,28,31-tetradecaen-6,21,23-triyne?
The canonical SMILES for 33-dodecylheptacyclo[27.3.1.112,16.05,32.08,13.015,20.025,30]tetratriaconta-1(33),2,4,8,10,12,14,16(34),17,19,25(30),26,28,31-tetradecaen-6,21,23-triyne is CCCCCCCCCCCCc1c2cccc3c#cc#cc4cccc5cc6cccc(c#cc7cccc1c7cc32)c6cc45.
What is the InChIKey of 33-dodecylheptacyclo[27.3.1.112,16.05,32.08,13.015,20.025,30]tetratriaconta-1(33),2,4,8,10,12,14,16(34),17,19,25(30),26,28,31-tetradecaen-6,21,23-triyne?
The InChIKey is WTCXHFDDGCCAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40/c1-2-3-4-5-6-7-8-9-10-11-26-40-41-27-16-22-35-19-13-12-18-34-20-14-24-38-31-39-25-15-21-36(44(39)32-43(34)38)29-30-37-23-17-28-42(40)46(37)33-45(35)41/h14-17,20-25,27-28,31-33H,2-11,26H2,1H3.
What are the key properties of 33-dodecylheptacyclo[27.3.1.112,16.05,32.08,13.015,20.025,30]tetratriaconta-1(33),2,4,8,10,12,14,16(34),17,19,25(30),26,28,31-tetradecaen-6,21,23-triyne?
33-dodecylheptacyclo[27.3.1.112,16.05,32.08,13.015,20.025,30]tetratriaconta-1(33),2,4,8,10,12,14,16(34),17,19,25(30),26,28,31-tetradecaen-6,21,23-triyne has a molecular weight of 592.83 g/mol, XLogP of 12.99, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 33-dodecylheptacyclo[27.3.1.112,16.05,32.08,13.015,20.025,30]tetratriaconta-1(33),2,4,8,10,12,14,16(34),17,19,25(30),26,28,31-tetradecaen-6,21,23-triyne is sourced from PubChem (CID 122220877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).